2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid

C14H18N2O4 — CID 120523616

IUPAC2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NC(C)C(=O)O)cc1C
InChIInChI=1S/C14H18N2O4/c1-8-4-5-11(6-9(8)2)13(18)15-7-12(17)16-10(3)14(19)20/h4-6,10H,7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyOYBPKOXWXLMKBT-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.62
Rot. Bonds5

About 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid

2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid (PubChem CID 120523616) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid
PubChem CID120523616
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid
SMILESCc1ccc(C(=O)NCC(=O)NC(C)C(=O)O)cc1C
InChIInChI=1S/C14H18N2O4/c1-8-4-5-11(6-9(8)2)13(18)15-7-12(17)16-10(3)14(19)20/h4-6,10H,7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyOYBPKOXWXLMKBT-UHFFFAOYSA-N
XLogP0.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 120534617
3,4-dimethyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CID 7534879
3,4-dimethyl-N-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 32559240
2-cyclopropyl-2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]acetic acid
CID 120521115
N-[2-(1,1-diphenylpropan-2-ylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 46432021
2-[[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]methyl]-4-methylpentanoic acid
CID 120528480
(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
CID 54991487
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 9164747
N-[2-[2-[di(propan-2-yl)amino]ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 18160821
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
N-[2-(3,3-diphenylpropylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 26796426
N-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 24543962

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid (CID 120523616) is 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid is Cc1ccc(C(=O)NCC(=O)NC(C)C(=O)O)cc1C.
What is the InChIKey of 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid?
The InChIKey is OYBPKOXWXLMKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-4-5-11(6-9(8)2)13(18)15-7-12(17)16-10(3)14(19)20/h4-6,10H,7H2,1-3H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid?
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 120523616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).