6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid

C15H17N3O5 — CID 170436554

IUPAC6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid
SMILESCC(O)(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1ccccc1
InChIInChI=1S/C15H17N3O5/c1-15(23,10-5-3-2-4-6-10)14(22)18-12(13(20)21)8-7-11(19)9-17-16/h2-6,9,12,23H,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyJGRNQFFXINCMQQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.11
Rot. Bonds8

About 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid

6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid (PubChem CID 170436554) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid
PubChem CID170436554
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid
SMILESCC(O)(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1ccccc1
InChIInChI=1S/C15H17N3O5/c1-15(23,10-5-3-2-4-6-10)14(22)18-12(13(20)21)8-7-11(19)9-17-16/h2-6,9,12,23H,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyJGRNQFFXINCMQQ-UHFFFAOYSA-N
XLogP0.11
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436802
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
5-amino-2-[(2-amino-2-phenylpropanoyl)amino]-5-oxopentanoic acid
CID 62487551
propan-2-yl (2S)-6-diazo-2-[(2-hydroxy-2-methylpropanoyl)amino]-5-oxohexanoate
CID 170443966

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid (CID 170436554) is 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid is CC(O)(C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O)c1ccccc1.
What is the InChIKey of 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid?
The InChIKey is JGRNQFFXINCMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(23,10-5-3-2-4-6-10)14(22)18-12(13(20)21)8-7-11(19)9-17-16/h2-6,9,12,23H,7-8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid?
6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid has a molecular weight of 319.32 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).