(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid

C15H20FNO3 — CID 97323884

IUPAC(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C[C@@H](C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-9(2)14(15(19)20)17-13(18)7-10(3)11-5-4-6-12(16)8-11/h4-6,8-10,14H,7H2,1-3H3,(H,17,18)(H,19,20)/t10-,14+/m1/s1
InChIKeyHMHXMLARMCDCCU-YGRLFVJLSA-N
MW281.33 g/mol
LogP2.54
Rot. Bonds6

About (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid (PubChem CID 97323884) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
PubChem CID97323884
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C[C@@H](C)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO3/c1-9(2)14(15(19)20)17-13(18)7-10(3)11-5-4-6-12(16)8-11/h4-6,8-10,14H,7H2,1-3H3,(H,17,18)(H,19,20)/t10-,14+/m1/s1
InChIKeyHMHXMLARMCDCCU-YGRLFVJLSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-fluorophenyl)butanoylamino]butanoic acid
CID 119223317
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-[2-(3-fluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 75383446
4-[3-(3-fluorophenyl)butanoylamino]-4-phenylbutanoic acid
CID 119200963
(2S)-2-[[2-[3-(3-fluorophenyl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695191
3-(3-fluorophenyl)-N-[2-(methylamino)ethyl]butanamide
CID 119501543
3-(3-fluorophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 86960755
(3R)-3-(3-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]butanamide
CID 97214139
4-[3-(3-fluorophenyl)butanoylamino]-5-phenylpentanoic acid
CID 120547220
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
(2R)-2-[[(3S)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 129415123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid (CID 97323884) is (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C[C@@H](C)c1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid?
The InChIKey is HMHXMLARMCDCCU-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-9(2)14(15(19)20)17-13(18)7-10(3)11-5-4-6-12(16)8-11/h4-6,8-10,14H,7H2,1-3H3,(H,17,18)(H,19,20)/t10-,14+/m1/s1.
What are the key properties of (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-(3-fluorophenyl)butanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 97323884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).