(2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C21H23NO4 — CID 10043645

IUPAC(2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)/C=C(/C)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H23NO4/c1-15(12-16(2)23)22-20(21(24)25)13-17-8-10-19(11-9-17)26-14-18-6-4-3-5-7-18/h3-12,20,22H,13-14H2,1-2H3,(H,24,25)/b15-12-/t20-/m0/s1
InChIKeyJQWZMVNIOBTXBZ-LFDGNKEFSA-N
MW353.42 g/mol
LogP3.34
Rot. Bonds9

About (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 10043645) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID10043645
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(=O)/C=C(/C)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H23NO4/c1-15(12-16(2)23)22-20(21(24)25)13-17-8-10-19(11-9-17)26-14-18-6-4-3-5-7-18/h3-12,20,22H,13-14H2,1-2H3,(H,24,25)/b15-12-/t20-/m0/s1
InChIKeyJQWZMVNIOBTXBZ-LFDGNKEFSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 10043645) is (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CC(=O)/C=C(/C)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is JQWZMVNIOBTXBZ-LFDGNKEFSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(12-16(2)23)22-20(21(24)25)13-17-8-10-19(11-9-17)26-14-18-6-4-3-5-7-18/h3-12,20,22H,13-14H2,1-2H3,(H,24,25)/b15-12-/t20-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-4-oxopent-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10043645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).