(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid

C16H21F2NO3 — CID 120517404

IUPAC(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H21F2NO3/c1-4-9(2)15(16(21)22)19-14(20)7-10(3)12-6-5-11(17)8-13(12)18/h5-6,8-10,15H,4,7H2,1-3H3,(H,19,20)(H,21,22)/t9-,10?,15-/m0/s1
InChIKeyITBFHLGPDRPLKB-WGXACRJMSA-N
MW313.34 g/mol
LogP3.07
Rot. Bonds7

About (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid

(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid (PubChem CID 120517404) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
PubChem CID120517404
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C16H21F2NO3/c1-4-9(2)15(16(21)22)19-14(20)7-10(3)12-6-5-11(17)8-13(12)18/h5-6,8-10,15H,4,7H2,1-3H3,(H,19,20)(H,21,22)/t9-,10?,15-/m0/s1
InChIKeyITBFHLGPDRPLKB-WGXACRJMSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
CID 120537901
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241590
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 120516951
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid (CID 120517404) is (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid?
The InChIKey is ITBFHLGPDRPLKB-WGXACRJMSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-4-9(2)15(16(21)22)19-14(20)7-10(3)12-6-5-11(17)8-13(12)18/h5-6,8-10,15H,4,7H2,1-3H3,(H,19,20)(H,21,22)/t9-,10?,15-/m0/s1.
What are the key properties of (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid has a molecular weight of 313.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 120517404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).