(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid

C13H14FNO5 — CID 61153615

IUPAC(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
SMILESCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIInChI=1S/C13H14FNO5/c1-7-2-3-8(6-9(7)14)12(18)15-10(13(19)20)4-5-11(16)17/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyVQFKJCBGWQMESE-JTQLQIEISA-N
MW283.25 g/mol
LogP1.18
Rot. Bonds6

About (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid

(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid (PubChem CID 61153615) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
PubChem CID61153615
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
SMILESCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIInChI=1S/C13H14FNO5/c1-7-2-3-8(6-9(7)14)12(18)15-10(13(19)20)4-5-11(16)17/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyVQFKJCBGWQMESE-JTQLQIEISA-N
XLogP1.18
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
6-[(3-fluoro-4-methylbenzoyl)amino]-2-methylheptanoic acid
CID 65285580
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid (CID 61153615) is (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid is Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid?
The InChIKey is VQFKJCBGWQMESE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14FNO5/c1-7-2-3-8(6-9(7)14)12(18)15-10(13(19)20)4-5-11(16)17/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid?
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid has a molecular weight of 283.25 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 61153615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).