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

C16H17NO5 — CID 738792

IUPAC(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccco2)cc1
InChIInChI=1S/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBKGVNTNREZYTSI-ZDUSSCGKSA-N
MW303.31 g/mol
LogP2.62
Rot. Bonds7

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

(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid (PubChem CID 738792) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
PubChem CID738792
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccco2)cc1
InChIInChI=1S/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyBKGVNTNREZYTSI-ZDUSSCGKSA-N
XLogP2.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 3541433
(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 783067
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
N-[(4-ethoxyphenyl)-naphthalen-1-ylmethyl]furan-2-carboxamide
CID 22300394
N-[(R)-(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]furan-2-carboxamide
CID 1128199
N-(4-ethoxyphenyl)furan-2-carboxamide
CID 711236
(3R)-3-(4-ethoxyphenyl)-3-[(4-fluorobenzoyl)amino]propanoic acid
CID 717563
(3R)-3-(benzylsulfonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 1266545
N-[(1R)-1-phenylbutyl]furan-2-carboxamide
CID 29086850
(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
CID 6942649
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
3-(furan-2-carbonylamino)-3-pyridin-3-ylpropanoic acid
CID 82090064

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
The IUPAC name of (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid (CID 738792) is (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid.
What is the SMILES notation for (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
The canonical SMILES for (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccco2)cc1.
What is the InChIKey of (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
The InChIKey is BKGVNTNREZYTSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17NO5/c1-2-21-12-7-5-11(6-8-12)13(10-15(18)19)17-16(20)14-4-3-9-22-14/h3-9,13H,2,10H2,1H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid?
(3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid has a molecular weight of 303.31 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoic acid is sourced from PubChem (CID 738792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).