(2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid

C21H21NO6 — CID 70651743

IUPAC(2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(N[C@@H](COCc1ccccc1)C(=O)O)C1CC=C(c2cccc(O)c2)O1
InChIInChI=1S/C21H21NO6/c23-16-8-4-7-15(11-16)18-9-10-19(28-18)20(24)22-17(21(25)26)13-27-12-14-5-2-1-3-6-14/h1-9,11,17,19,23H,10,12-13H2,(H,22,24)(H,25,26)/t17-,19?/m0/s1
InChIKeyMRDOMVSLERTTLU-KKFHFHRHSA-N
MW383.40 g/mol
LogP2.31
Rot. Bonds8

About (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 70651743) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID70651743
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(N[C@@H](COCc1ccccc1)C(=O)O)C1CC=C(c2cccc(O)c2)O1
InChIInChI=1S/C21H21NO6/c23-16-8-4-7-15(11-16)18-9-10-19(28-18)20(24)22-17(21(25)26)13-27-12-14-5-2-1-3-6-14/h1-9,11,17,19,23H,10,12-13H2,(H,22,24)(H,25,26)/t17-,19?/m0/s1
InChIKeyMRDOMVSLERTTLU-KKFHFHRHSA-N
XLogP2.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid (CID 70651743) is (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid is O=C(N[C@@H](COCc1ccccc1)C(=O)O)C1CC=C(c2cccc(O)c2)O1.
What is the InChIKey of (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is MRDOMVSLERTTLU-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H21NO6/c23-16-8-4-7-15(11-16)18-9-10-19(28-18)20(24)22-17(21(25)26)13-27-12-14-5-2-1-3-6-14/h1-9,11,17,19,23H,10,12-13H2,(H,22,24)(H,25,26)/t17-,19?/m0/s1.
What are the key properties of (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid?
(2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 383.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-hydroxyphenyl)-2,3-dihydrofuran-2-carbonyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 70651743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).