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

C26H25NO4 — CID 10811786

IUPAC(2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESC/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H25NO4/c1-19(16-25(28)22-10-6-3-7-11-22)27-24(26(29)30)17-20-12-14-23(15-13-20)31-18-21-8-4-2-5-9-21/h2-16,24,27H,17-18H2,1H3,(H,29,30)/b19-16-/t24-/m0/s1
InChIKeyQZBGJNPTPWTHGR-OFBYCLMTSA-N
MW415.49 g/mol
LogP4.64
Rot. Bonds10

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

(2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 10811786) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID10811786
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESC/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C26H25NO4/c1-19(16-25(28)22-10-6-3-7-11-22)27-24(26(29)30)17-20-12-14-23(15-13-20)31-18-21-8-4-2-5-9-21/h2-16,24,27H,17-18H2,1H3,(H,29,30)/b19-16-/t24-/m0/s1
InChIKeyQZBGJNPTPWTHGR-OFBYCLMTSA-N
XLogP4.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.64
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-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 10811786) is (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is C/C(=C/C(=O)c1ccccc1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is QZBGJNPTPWTHGR-OFBYCLMTSA-N. The full InChI is InChI=1S/C26H25NO4/c1-19(16-25(28)22-10-6-3-7-11-22)27-24(26(29)30)17-20-12-14-23(15-13-20)31-18-21-8-4-2-5-9-21/h2-16,24,27H,17-18H2,1H3,(H,29,30)/b19-16-/t24-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-4-oxo-4-phenylbut-2-en-2-yl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10811786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).