methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate

C11H13ClN2O3 — CID 119329500

IUPACmethyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)N)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-6(13)10(15)14-7-3-4-8(9(12)5-7)11(16)17-2/h3-6H,13H2,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyBZHOTPRVUADUII-LURJTMIESA-N
MW256.69 g/mol
LogP1.41
Rot. Bonds3

About methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate

methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate (PubChem CID 119329500) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
PubChem CID119329500
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)N)cc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-6(13)10(15)14-7-3-4-8(9(12)5-7)11(16)17-2/h3-6H,13H2,1-2H3,(H,14,15)/t6-/m0/s1
InChIKeyBZHOTPRVUADUII-LURJTMIESA-N
XLogP1.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R)-2-aminopropanoyl]amino]-2-chlorobenzoic acid
CID 78973494
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
(2S)-2-amino-N-(3-chloro-4-methylsulfanylphenyl)propanamide
CID 119317108
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
(2S)-2-amino-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
CID 119285034
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-2-chlorobenzoic acid
CID 61399074
(2R)-2-amino-N-(3-chloro-4-cyclopentyloxyphenyl)propanamide;hydrochloride
CID 119302889
methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
CID 122140863
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate?
The IUPAC name of methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate (CID 119329500) is methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate is COC(=O)c1ccc(NC(=O)[C@H](C)N)cc1Cl.
What is the InChIKey of methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate?
The InChIKey is BZHOTPRVUADUII-LURJTMIESA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6(13)10(15)14-7-3-4-8(9(12)5-7)11(16)17-2/h3-6H,13H2,1-2H3,(H,14,15)/t6-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate?
methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate has a molecular weight of 256.69 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 119329500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).