3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid

C14H18N2O4 — CID 43360766

IUPAC3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9-3-5-11(6-4-9)14(20)15-8-12(17)16-10(2)7-13(18)19/h3-6,10H,7-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyNLHQGARJPNACGG-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.70
Rot. Bonds6

About 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid

3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 43360766) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID43360766
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O4/c1-9-3-5-11(6-4-9)14(20)15-8-12(17)16-10(2)7-13(18)19/h3-6,10H,7-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyNLHQGARJPNACGG-UHFFFAOYSA-N
XLogP0.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
4-methyl-N-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]benzamide
CID 46578985
N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzamide
CID 17349905
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778
N-(2-anilino-2-oxoethyl)-4-methylbenzamide
CID 4010991
4-methyl-N-[2-oxo-2-(2-phenylpropylamino)ethyl]benzamide
CID 17400864
N-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 43389073
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
3-[[(4-methylbenzoyl)amino]methyl]pentanoic acid
CID 81065864
N-[2-(butan-2-ylamino)-2-oxoethyl]-4-chlorobenzamide
CID 60634738
N-[2-(4-hydroxypentylamino)-2-oxoethyl]-4-methylbenzamide
CID 107300460
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 18110113

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid (CID 43360766) is 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid is Cc1ccc(C(=O)NCC(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is NLHQGARJPNACGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-3-5-11(6-4-9)14(20)15-8-12(17)16-10(2)7-13(18)19/h3-6,10H,7-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid?
3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 43360766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).