(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid

C12H13N3O6 — CID 170436802

IUPAC(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](O)c1ccco1)C(=O)O
InChIInChI=1S/C12H13N3O6/c13-14-6-7(16)3-4-8(12(19)20)15-11(18)10(17)9-2-1-5-21-9/h1-2,5-6,8,10,17H,3-4H2,(H,15,18)(H,19,20)/t8-,10-/m0/s1
InChIKeyJIJPQLDUGMJNDG-WPRPVWTQSA-N
MW295.25 g/mol
LogP-0.47
Rot. Bonds8

About (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid (PubChem CID 170436802) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
PubChem CID170436802
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](O)c1ccco1)C(=O)O
InChIInChI=1S/C12H13N3O6/c13-14-6-7(16)3-4-8(12(19)20)15-11(18)10(17)9-2-1-5-21-9/h1-2,5-6,8,10,17H,3-4H2,(H,15,18)(H,19,20)/t8-,10-/m0/s1
InChIKeyJIJPQLDUGMJNDG-WPRPVWTQSA-N
XLogP-0.47
TPSA153.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170437055
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
6-diazo-2-[[2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436876
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
CID 135611806
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
6-diazo-2-[(2-hydroxy-2-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170436554
(2S)-6-diazo-2-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
CID 170436681
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid (CID 170436802) is (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](O)c1ccco1)C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
The InChIKey is JIJPQLDUGMJNDG-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H13N3O6/c13-14-6-7(16)3-4-8(12(19)20)15-11(18)10(17)9-2-1-5-21-9/h1-2,5-6,8,10,17H,3-4H2,(H,15,18)(H,19,20)/t8-,10-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid has a molecular weight of 295.25 g/mol, XLogP of -0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).