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(S)-Dimethyl 2-((tert-butoxycarbonyl)amino)pentanedioate

(S)-Dimethyl 2-((tert-butoxycarbonyl)amino)pentanedioate

CAS No. :59279-60-6MDL No. :MFCD03094774Formula :C12H21NO6Boiling Point :-Linear Structure Formula :(C4H9OCO)NHCH(CH2CH2

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CAS No. :59279-60-6 Brand :Qitai
Formula :C12H21NO6 M.W :275.30

Introduction

CAS No. :59279-60-6 MDL No. :MFCD03094774
Formula : C12H21NO6 Boiling Point : -
Linear Structure Formula :(C4H9OCO)NHCH(CH2CH2CO2CH3)CO2CH3 InChI Key :QNSPKWUAZQIIGZ-QMMMGPOBSA-N
M.W : 275.30 Pubchem ID :2734644
Synonyms :
Boc-Glu(OMe)-OMe;N-tert-Butoxycarbonyl-L-glutamic acid dimethyl ester
Chemical Name :(S)-Dimethyl 2-((tert-butoxycarbonyl)amino)pentanedioate

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.88
TPSA : 90.93 Ų

Pharmacokinetics

GI absorption : High
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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 1.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.56
Solubility : 7.57 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (Ali) : -2.57
Solubility : 0.739 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 3.96 mg/ml ; 0.0144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

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