4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid

C16H24N2O3 — CID 61200589

IUPAC4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1cccc(NC(=O)N(CCCC(=O)O)C(C)C)c1C
InChIInChI=1S/C16H24N2O3/c1-11(2)18(10-6-9-15(19)20)16(21)17-14-8-5-7-12(3)13(14)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyOCDLZQUTCJFUJF-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.41
Rot. Bonds6

About 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid

4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 61200589) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
PubChem CID61200589
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1cccc(NC(=O)N(CCCC(=O)O)C(C)C)c1C
InChIInChI=1S/C16H24N2O3/c1-11(2)18(10-6-9-15(19)20)16(21)17-14-8-5-7-12(3)13(14)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyOCDLZQUTCJFUJF-UHFFFAOYSA-N
XLogP3.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[benzyl(propan-2-yl)amino]-N-(2,3-dimethylphenyl)propanamide
CID 109031799
2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 107627218
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 82180446
3-[(2-ethoxyphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61181189
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid (CID 61200589) is 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid is Cc1cccc(NC(=O)N(CCCC(=O)O)C(C)C)c1C.
What is the InChIKey of 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is OCDLZQUTCJFUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)18(10-6-9-15(19)20)16(21)17-14-8-5-7-12(3)13(14)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61200589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).