3-[(3,4-dimethylbenzoyl)amino]butanoic acid

C13H17NO3 — CID 18370046

IUPAC3-[(3,4-dimethylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NC(C)CC(=O)O)cc1C
InChIInChI=1S/C13H17NO3/c1-8-4-5-11(6-9(8)2)13(17)14-10(3)7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyWVVSEYVQTCWOGJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.90
Rot. Bonds4

About 3-[(3,4-dimethylbenzoyl)amino]butanoic acid

3-[(3,4-dimethylbenzoyl)amino]butanoic acid (PubChem CID 18370046) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[(3,4-dimethylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylbenzoyl)amino]butanoic acid
PubChem CID18370046
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[(3,4-dimethylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NC(C)CC(=O)O)cc1C
InChIInChI=1S/C13H17NO3/c1-8-4-5-11(6-9(8)2)13(17)14-10(3)7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyWVVSEYVQTCWOGJ-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
3-[(4-iodobenzoyl)amino]butanoic acid
CID 43240598
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
4-amino-N-(4-amino-4-oxobutan-2-yl)-3-methylbenzamide
CID 113269006
3-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752504
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375
N-(diaminomethyl)-3,4-dimethylbenzamide
CID 154522714
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
2-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]amino]propanoic acid
CID 120523616

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(3,4-dimethylbenzoyl)amino]butanoic acid (CID 18370046) is 3-[(3,4-dimethylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(3,4-dimethylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(3,4-dimethylbenzoyl)amino]butanoic acid is Cc1ccc(C(=O)NC(C)CC(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylbenzoyl)amino]butanoic acid?
The InChIKey is WVVSEYVQTCWOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-4-5-11(6-9(8)2)13(17)14-10(3)7-12(15)16/h4-6,10H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(3,4-dimethylbenzoyl)amino]butanoic acid?
3-[(3,4-dimethylbenzoyl)amino]butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 18370046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).