methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride

C12H17ClN2O3 — CID 119695196

IUPACmethyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-8(6-11(15)17-2)14-12(16)9-4-3-5-10(13)7-9;/h3-5,7-8H,6,13H2,1-2H3,(H,14,16);1H
InChIKeyCVBBPNZWIIPJAE-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.37
Rot. Bonds4

About methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride

methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride (PubChem CID 119695196) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
PubChem CID119695196
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Namemethyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride
SMILESCOC(=O)CC(C)NC(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-8(6-11(15)17-2)14-12(16)9-4-3-5-10(13)7-9;/h3-5,7-8H,6,13H2,1-2H3,(H,14,16);1H
InChIKeyCVBBPNZWIIPJAE-UHFFFAOYSA-N
XLogP1.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(2S)-butan-2-yl]benzamide
CID 42427278
methyl 3-benzamidobutanoate
CID 10857046
methyl 3-[[4-(aminomethyl)benzoyl]amino]butanoate;hydrochloride
CID 119274296
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
3-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]benzamide
CID 119777160
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
3-[(3-aminobenzoyl)amino]-4,4-dimethoxybutanoic acid
CID 155231411
3-amino-N-(1-piperidin-1-ylpropan-2-yl)benzamide;dihydrochloride
CID 119851488
3-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzamide;hydrochloride
CID 119796744
2-oxopropyl 3-benzamidobutanoate
CID 46819800

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride?
The IUPAC name of methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride (CID 119695196) is methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride?
The canonical SMILES for methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride is COC(=O)CC(C)NC(=O)c1cccc(N)c1.Cl.
What is the InChIKey of methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride?
The InChIKey is CVBBPNZWIIPJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-8(6-11(15)17-2)14-12(16)9-4-3-5-10(13)7-9;/h3-5,7-8H,6,13H2,1-2H3,(H,14,16);1H.
What are the key properties of methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride?
methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-aminobenzoyl)amino]butanoate;hydrochloride is sourced from PubChem (CID 119695196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).