CAS RN: 1220-80-0
(S)-4-Methyl-2-(4-methylphenylsulfonamido)pentanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260607 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1220-80-0
- Purity/Analytical Methods: >99.0%
1220-80-0 / (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoic acid
Basic Information
CAS
1220-80-0
Multi CAS
No
Molecular Formula
C13H19NO4S
Molecular Weight
285.360000
Exact Mass
285.103479
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C13H19NO4S/c1-9(2)8-12(13(15)16)14-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKey
DNBHSCLUHQKGMD-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
72.38
TPSA
83.47
LogP / Solubility
WLOGP
1.77
MLOGP
1.57
XLogP3
2.6
Consensus LogP
1.98
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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