(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

C14H17F2NO3S — CID 61155164

IUPAC(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(15)6-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyJAKRBCVHVBSZML-NSHDSACASA-N
MW317.36 g/mol
LogP2.67
Rot. Bonds7

About (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (PubChem CID 61155164) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
PubChem CID61155164
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(15)6-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyJAKRBCVHVBSZML-NSHDSACASA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
(2R)-4-amino-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107821124
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241590
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 78975765
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94805815
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9046433
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid (CID 61155164) is (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CSc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The InChIKey is JAKRBCVHVBSZML-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-8(2)5-11(14(19)20)17-13(18)7-21-12-4-3-9(15)6-10(12)16/h3-4,6,8,11H,5,7H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61155164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).