methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate

C16H22N2O4 — CID 52904468

IUPACmethyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4/c1-11-6-8-13(9-7-11)15(20)17-10-4-5-14(19)18-12(2)16(21)22-3/h6-9,12H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyAVGZOILSRSFHEF-LBPRGKRZSA-N
MW306.36 g/mol
LogP1.18
Rot. Bonds7

About methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate

methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate (PubChem CID 52904468) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
PubChem CID52904468
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4/c1-11-6-8-13(9-7-11)15(20)17-10-4-5-14(19)18-12(2)16(21)22-3/h6-9,12H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyAVGZOILSRSFHEF-LBPRGKRZSA-N
XLogP1.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate 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-methylbenzoyl)amino]propanoate
CID 531439
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
methyl (2S)-2-[5-(4-methylphenyl)pentanoylamino]propanoate
CID 86865868
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
N-(4-amino-4-hydroxyiminobutyl)-4-methylbenzamide
CID 76947565
4-methyl-N-(3-propan-2-yloxypropyl)benzamide
CID 58973544
4-chloro-N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]benzamide
CID 18161035
4-chloro-N-[4-[[(2R)-1-methoxypropan-2-yl]amino]-4-oxobutyl]benzamide
CID 30481575
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
methyl 2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]butanoate
CID 79396559

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate (CID 52904468) is methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate?
The InChIKey is AVGZOILSRSFHEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-6-8-13(9-7-11)15(20)17-10-4-5-14(19)18-12(2)16(21)22-3/h6-9,12H,4-5,10H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate?
methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate has a molecular weight of 306.36 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(4-methylbenzoyl)amino]butanoylamino]propanoate is sourced from PubChem (CID 52904468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).