(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C19H19NO5 — CID 102068208

IUPAC(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C19H19NO5/c1-25-17-12-14(7-9-16(17)21)8-10-18(22)20-15(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,15,21H,11H2,1H3,(H,20,22)(H,23,24)/b10-8+/t15-/m0/s1
InChIKeyLGXSIEAJQHZERP-HQPKTYMTSA-N
MW341.36 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 102068208) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID102068208
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C19H19NO5/c1-25-17-12-14(7-9-16(17)21)8-10-18(22)20-15(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,15,21H,11H2,1H3,(H,20,22)(H,23,24)/b10-8+/t15-/m0/s1
InChIKeyLGXSIEAJQHZERP-HQPKTYMTSA-N
XLogP2.23
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 102068208) is (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LGXSIEAJQHZERP-HQPKTYMTSA-N. The full InChI is InChI=1S/C19H19NO5/c1-25-17-12-14(7-9-16(17)21)8-10-18(22)20-15(19(23)24)11-13-5-3-2-4-6-13/h2-10,12,15,21H,11H2,1H3,(H,20,22)(H,23,24)/b10-8+/t15-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 102068208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).