2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride

C13H19ClN2O4 — CID 146216460

IUPAC2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
SMILESCOC(=O)NCCC(NCc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-19-13(18)14-8-7-11(12(16)17)15-9-10-5-3-2-4-6-10;/h2-6,11,15H,7-9H2,1H3,(H,14,18)(H,16,17);1H
InChIKeyVPNTXAICUKASPR-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.40
Rot. Bonds7

About 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride

2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride (PubChem CID 146216460) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
PubChem CID146216460
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Name2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride
SMILESCOC(=O)NCCC(NCc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-19-13(18)14-8-7-11(12(16)17)15-9-10-5-3-2-4-6-10;/h2-6,11,15H,7-9H2,1H3,(H,14,18)(H,16,17);1H
InChIKeyVPNTXAICUKASPR-UHFFFAOYSA-N
XLogP1.40
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride 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

(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-(benzylamino)nonanoic acid
CID 54889620
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
4-(methoxycarbonylamino)-2-methylbutanoic acid
CID 80540364
methyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 58297917
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
The IUPAC name of 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride (CID 146216460) is 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride.
What is the SMILES notation for 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
The canonical SMILES for 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride is COC(=O)NCCC(NCc1ccccc1)C(=O)O.Cl.
What is the InChIKey of 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
The InChIKey is VPNTXAICUKASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-19-13(18)14-8-7-11(12(16)17)15-9-10-5-3-2-4-6-10;/h2-6,11,15H,7-9H2,1H3,(H,14,18)(H,16,17);1H.
What are the key properties of 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(methoxycarbonylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 146216460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).