4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid

C14H19ClN2O3 — CID 60827606

IUPAC4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)17(9-3-4-13(18)19)14(20)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLMLIALNWIBRPIP-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.45
Rot. Bonds6

About 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid

4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 60827606) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
PubChem CID60827606
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)17(9-3-4-13(18)19)14(20)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLMLIALNWIBRPIP-UHFFFAOYSA-N
XLogP3.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61184948
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
4-[(6-methoxy-3-pyridinyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61186550
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
4-[(1-methylpyrazol-3-yl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61205269
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
CID 80644849

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid (CID 60827606) is 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is LMLIALNWIBRPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)17(9-3-4-13(18)19)14(20)16-12-7-5-11(15)6-8-12/h5-8,10H,3-4,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 298.77 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60827606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).