(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid

C14H12FNO4 — CID 783067

IUPAC(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccco1)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO4/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyVJPARMNENBJWEO-NSHDSACASA-N
MW277.25 g/mol
LogP2.36
Rot. Bonds5

About (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid

(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid (PubChem CID 783067) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
PubChem CID783067
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccco1)c1ccc(F)cc1
InChIInChI=1S/C14H12FNO4/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyVJPARMNENBJWEO-NSHDSACASA-N
XLogP2.36
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 738792
(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
CID 6942649
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
3-(4-fluorophenyl)-3-[(3-methylfuran-2-carbonyl)amino]propanoic acid
CID 84583373
(3R)-3-(4-tert-butylphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6926226
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
N-[(1R)-1-phenylbutyl]furan-2-carboxamide
CID 29086850
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]furan-2-carboxamide
CID 51951454

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid (CID 783067) is (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid is O=C(O)C[C@H](NC(=O)c1ccco1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid?
The InChIKey is VJPARMNENBJWEO-NSHDSACASA-N. The full InChI is InChI=1S/C14H12FNO4/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid?
(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid has a molecular weight of 277.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid is sourced from PubChem (CID 783067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).