5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid

C17H21NO6 — CID 19922227

IUPAC5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid
SMILESC=CCOC(=O)NC(CC(=O)O)C(=O)C(O)CCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-2-10-24-17(23)18-13(11-15(20)21)16(22)14(19)9-8-12-6-4-3-5-7-12/h2-7,13-14,19H,1,8-11H2,(H,18,23)(H,20,21)
InChIKeyFAZRQYHPMCSECP-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.30
Rot. Bonds10

About 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid

5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid (PubChem CID 19922227) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid
PubChem CID19922227
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid
SMILESC=CCOC(=O)NC(CC(=O)O)C(=O)C(O)CCc1ccccc1
InChIInChI=1S/C17H21NO6/c1-2-10-24-17(23)18-13(11-15(20)21)16(22)14(19)9-8-12-6-4-3-5-7-12/h2-7,13-14,19H,1,8-11H2,(H,18,23)(H,20,21)
InChIKeyFAZRQYHPMCSECP-UHFFFAOYSA-N
XLogP1.30
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
2-[[(2S)-3-phenyl-2-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetic acid
CID 171843596
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
CID 142212831
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid?
The IUPAC name of 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid (CID 19922227) is 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid.
What is the SMILES notation for 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid?
The canonical SMILES for 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid is C=CCOC(=O)NC(CC(=O)O)C(=O)C(O)CCc1ccccc1.
What is the InChIKey of 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid?
The InChIKey is FAZRQYHPMCSECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-2-10-24-17(23)18-13(11-15(20)21)16(22)14(19)9-8-12-6-4-3-5-7-12/h2-7,13-14,19H,1,8-11H2,(H,18,23)(H,20,21).
What are the key properties of 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid?
5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid has a molecular weight of 335.36 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxo-7-phenyl-3-(prop-2-enoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 19922227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).