(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid

C14H18FNO3 — CID 63050156

IUPAC(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-4-8(2)12(14(18)19)16-13(17)11-7-10(15)6-5-9(11)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t8-,12-/m0/s1
InChIKeyIVBGSLXVSOWHMK-UFBFGSQYSA-N
MW267.30 g/mol
LogP2.36
Rot. Bonds5

About (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid (PubChem CID 63050156) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
PubChem CID63050156
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-4-8(2)12(14(18)19)16-13(17)11-7-10(15)6-5-9(11)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t8-,12-/m0/s1
InChIKeyIVBGSLXVSOWHMK-UFBFGSQYSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylpentanoic acid
CID 119212059
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid (CID 63050156) is (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1cc(F)ccc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is IVBGSLXVSOWHMK-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-4-8(2)12(14(18)19)16-13(17)11-7-10(15)6-5-9(11)3/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 63050156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).