(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid

C15H14ClNO4 — CID 104983176

IUPAC(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc(Cl)o1
InChIInChI=1S/C15H14ClNO4/c16-13-9-8-12(21-13)14(18)17-11(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeySWONEKHZFJYJKZ-NSHDSACASA-N
MW307.73 g/mol
LogP2.75
Rot. Bonds6

About (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid

(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 104983176) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID104983176
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc(Cl)o1
InChIInChI=1S/C15H14ClNO4/c16-13-9-8-12(21-13)14(18)17-11(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeySWONEKHZFJYJKZ-NSHDSACASA-N
XLogP2.75
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983214
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82813821
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114917606
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61144631
3-[(5-chlorofuran-2-carbonyl)amino]-2-phenylpropanoic acid
CID 62883681
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667
4-phenyl-2-(1,3-thiazole-4-carbonylamino)butanoic acid
CID 114916710
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid (CID 104983176) is (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid is O=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc(Cl)o1.
What is the InChIKey of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is SWONEKHZFJYJKZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-13-9-8-12(21-13)14(18)17-11(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 307.73 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).