(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid

C19H19NO4 — CID 91099142

IUPAC(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid
SMILESCc1ccccc1C=CC(=O)N[C@@H](c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C19H19NO4/c1-13-7-5-6-8-14(13)11-12-16(21)20-17(18(22)19(23)24)15-9-3-2-4-10-15/h2-12,17-18,22H,1H3,(H,20,21)(H,23,24)/t17-,18?/m0/s1
InChIKeyHCDKLUZUMYVLSH-ZENAZSQFSA-N
MW325.36 g/mol
LogP2.31
Rot. Bonds6

About (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid

(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid (PubChem CID 91099142) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid
PubChem CID91099142
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid
SMILESCc1ccccc1C=CC(=O)N[C@@H](c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C19H19NO4/c1-13-7-5-6-8-14(13)11-12-16(21)20-17(18(22)19(23)24)15-9-3-2-4-10-15/h2-12,17-18,22H,1H3,(H,20,21)(H,23,24)/t17-,18?/m0/s1
InChIKeyHCDKLUZUMYVLSH-ZENAZSQFSA-N
XLogP2.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid (CID 91099142) is (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid is Cc1ccccc1C=CC(=O)N[C@@H](c1ccccc1)C(O)C(=O)O.
What is the InChIKey of (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid?
The InChIKey is HCDKLUZUMYVLSH-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13-7-5-6-8-14(13)11-12-16(21)20-17(18(22)19(23)24)15-9-3-2-4-10-15/h2-12,17-18,22H,1H3,(H,20,21)(H,23,24)/t17-,18?/m0/s1.
What are the key properties of (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid?
(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 91099142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).