(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

C16H16FNO4 — CID 94317037

IUPAC(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C16H16FNO4/c1-9(2)14(16(20)21)18-15(19)13-8-7-12(22-13)10-3-5-11(17)6-4-10/h3-9,14H,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyTXZKGWIIZBTEER-AWEZNQCLSA-N
MW305.31 g/mol
LogP2.92
Rot. Bonds5

About (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 94317037) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID94317037
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)O
InChIInChI=1S/C16H16FNO4/c1-9(2)14(16(20)21)18-15(19)13-8-7-12(22-13)10-3-5-11(17)6-4-10/h3-9,14H,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyTXZKGWIIZBTEER-AWEZNQCLSA-N
XLogP2.92
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-N-propan-2-ylfuran-2-carboxamide
CID 4290851
5-(4-fluorophenyl)-N-(1-pyridin-4-ylethyl)furan-2-carboxamide
CID 51185180
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
methyl 2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-4-methylpentanoate
CID 3646174
(2R)-2-[[5-(2-chlorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119368356
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 51475340
(2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119369536
N-(3-amino-2-methylpropyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 119995910
5-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)acetyl]furan-2-carbohydrazide
CID 31725805
(2R)-3-methyl-2-[(5-sulfamoylfuran-2-carbonyl)amino]butanoic acid
CID 119369320
2-[[5-(4-ethylphenyl)furan-2-carbonyl]amino]butanoic acid
CID 119223716
1-[5-(4-fluorophenyl)furan-2-yl]propan-1-one
CID 62632212

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid (CID 94317037) is (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is TXZKGWIIZBTEER-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-9(2)14(16(20)21)18-15(19)13-8-7-12(22-13)10-3-5-11(17)6-4-10/h3-9,14H,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 305.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 94317037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).