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

C15H21FN2O3 — CID 61191254

IUPAC4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1cc(F)ccc1NC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H21FN2O3/c1-10(2)18(8-4-5-14(19)20)15(21)17-13-7-6-12(16)9-11(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyBBMZCRBKRDNFPT-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.24
Rot. Bonds6

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

4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 61191254) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
PubChem CID61191254
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1cc(F)ccc1NC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H21FN2O3/c1-10(2)18(8-4-5-14(19)20)15(21)17-13-7-6-12(16)9-11(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyBBMZCRBKRDNFPT-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
5-(4-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 17283084
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
4-[(4-fluoro-2-methylphenyl)sulfamoyl]butanoic acid
CID 28773802
2-[(4-fluoro-2-iodophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79766999
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid (CID 61191254) is 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid is Cc1cc(F)ccc1NC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is BBMZCRBKRDNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(2)18(8-4-5-14(19)20)15(21)17-13-7-6-12(16)9-11(13)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid?
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61191254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).