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CAS 752200-93-4 (S)-2,2′-((5-((tert-butoxycarbonyl)amino)-1-carboxypentyl)azanediyl)diacetic acid molecular structure lightbox
CAS RN: 752200-93-4

(S)-2,2′-((5-((tert-butoxycarbonyl)amino)-1-carboxypentyl)azanediyl)diacetic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260515 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINS916061
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752200-93-4 / (2S)-2-[bis(carboxymethyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Standard CAS: 752200-93-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
752200-93-4
Multi CAS
Yes
Molecular Formula
C15H26N2O8
Molecular Weight
362.380000
Exact Mass
362.168916
InChI
InChI=1S/C15H26N2O8/c1-15(2,3)25-14(24)16-7-5-4-6-10(13(22)23)17(8-11(18)19)9-12(20)21/h10H,4-9H2,1-3H3,(H,16,24)(H,18,19)(H,20,21)(H,22,23)/t10-/m0/s1
InChIKey
KLJVHTFKVKHTIN-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.73
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
86.36
TPSA
153.47

LogP / Solubility

WLOGP
0.61
MLOGP
0.55
XLogP3
-1.4
Consensus LogP
-0.08
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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