(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate

C14H12NO4- — CID 6942649

IUPAC(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C([O-])C[C@H](NC(=O)c1ccco1)c1ccccc1
InChIInChI=1S/C14H13NO4/c16-13(17)9-11(10-5-2-1-3-6-10)15-14(18)12-7-4-8-19-12/h1-8,11H,9H2,(H,15,18)(H,16,17)/p-1/t11-/m0/s1
InChIKeyMMPXOXNLAORIRR-NSHDSACASA-M
MW258.25 g/mol
LogP0.89
Rot. Bonds5

About (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate

(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 6942649) has the molecular formula C14H12NO4- and a molecular weight of 258.25 g/mol. Its IUPAC name is (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID6942649
Molecular FormulaC14H12NO4-
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESO=C([O-])C[C@H](NC(=O)c1ccco1)c1ccccc1
InChIInChI=1S/C14H13NO4/c16-13(17)9-11(10-5-2-1-3-6-10)15-14(18)12-7-4-8-19-12/h1-8,11H,9H2,(H,15,18)(H,16,17)/p-1/t11-/m0/s1
InChIKeyMMPXOXNLAORIRR-NSHDSACASA-M
XLogP0.89
TPSA82.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-tert-butylphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6926226
N-[(1R)-1-phenylbutyl]furan-2-carboxamide
CID 29086850
(3S)-3-(3,4-dimethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 6943067
(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 783067
(2S)-2-(furan-2-carbonylamino)butanedioate
CID 6923142
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064
(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 738792
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
N-[(1R)-2-(2,4-dioxo-1,3-oxazolidin-3-yl)-1-phenylethyl]furan-2-carboxamide
CID 99999145
N-(1,1-diphenylpropan-2-yl)furan-2-carboxamide
CID 46432017
[2-(1,2-diphenylethylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55929358
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate (CID 6942649) is (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate is O=C([O-])C[C@H](NC(=O)c1ccco1)c1ccccc1.
What is the InChIKey of (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is MMPXOXNLAORIRR-NSHDSACASA-M. The full InChI is InChI=1S/C14H13NO4/c16-13(17)9-11(10-5-2-1-3-6-10)15-14(18)12-7-4-8-19-12/h1-8,11H,9H2,(H,15,18)(H,16,17)/p-1/t11-/m0/s1.
What are the key properties of (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate?
(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 258.25 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 6942649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).