(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid

C13H16FNO3 — CID 95359084

IUPAC(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccc(F)cc1C(=O)N[C@@H](C)CCC(=O)O
InChIInChI=1S/C13H16FNO3/c1-8-3-5-10(14)7-11(8)13(18)15-9(2)4-6-12(16)17/h3,5,7,9H,4,6H2,1-2H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyANPRPMSBCQBFKM-VIFPVBQESA-N
MW253.27 g/mol
LogP2.12
Rot. Bonds5

About (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid

(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid (PubChem CID 95359084) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
PubChem CID95359084
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
SMILESCc1ccc(F)cc1C(=O)N[C@@H](C)CCC(=O)O
InChIInChI=1S/C13H16FNO3/c1-8-3-5-10(14)7-11(8)13(18)15-9(2)4-6-12(16)17/h3,5,7,9H,4,6H2,1-2H3,(H,15,18)(H,16,17)/t9-/m0/s1
InChIKeyANPRPMSBCQBFKM-VIFPVBQESA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 79252704
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
CID 114305601
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
5-[(2-bromo-4-fluorobenzoyl)amino]hexanoic acid
CID 82854455
4-[(2-chloro-4,5-dimethylbenzoyl)amino]pentanoic acid
CID 120534855
5-fluoro-2-methyl-N-[2-(methylamino)propyl]benzamide
CID 103512684
(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid?
The IUPAC name of (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid (CID 95359084) is (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid is Cc1ccc(F)cc1C(=O)N[C@@H](C)CCC(=O)O.
What is the InChIKey of (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid?
The InChIKey is ANPRPMSBCQBFKM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-3-5-10(14)7-11(8)13(18)15-9(2)4-6-12(16)17/h3,5,7,9H,4,6H2,1-2H3,(H,15,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid?
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 95359084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).