methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate

C14H20N2O3 — CID 59948600

IUPACmethyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
SMILESCCCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C14H20N2O3/c1-3-4-5-12(14(18)19-2)16-13(17)10-6-8-11(15)9-7-10/h6-9,12H,3-5,15H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyCEHAERYBLWXUPB-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.73
Rot. Bonds6

About methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate

methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate (PubChem CID 59948600) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
PubChem CID59948600
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
SMILESCCCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)OC
InChIInChI=1S/C14H20N2O3/c1-3-4-5-12(14(18)19-2)16-13(17)10-6-8-11(15)9-7-10/h6-9,12H,3-5,15H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyCEHAERYBLWXUPB-LBPRGKRZSA-N
XLogP1.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate 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

methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
4-amino-N-hexan-3-ylbenzamide
CID 62094734
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate (CID 59948600) is methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate is CCCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate?
The InChIKey is CEHAERYBLWXUPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-4-5-12(14(18)19-2)16-13(17)10-6-8-11(15)9-7-10/h6-9,12H,3-5,15H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate?
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate has a molecular weight of 264.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate is sourced from PubChem (CID 59948600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).