(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid

C13H13FN4O5 — CID 170437055

IUPAC(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H](O)c1ccc(F)cn1)C(=O)O
InChIInChI=1S/C13H13FN4O5/c14-7-1-3-9(16-5-7)11(20)12(21)18-10(13(22)23)4-2-8(19)6-17-15/h1,3,5-6,10-11,20H,2,4H2,(H,18,21)(H,22,23)/t10-,11+/m0/s1
InChIKeyIMEMUSOYSBTSLY-WDEREUQCSA-N
MW324.27 g/mol
LogP-0.53
Rot. Bonds8

About (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid (PubChem CID 170437055) has the molecular formula C13H13FN4O5 and a molecular weight of 324.27 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
PubChem CID170437055
Molecular FormulaC13H13FN4O5
Molecular Weight324.27 g/mol
Exact Mass324.09
IUPAC Name(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H](O)c1ccc(F)cn1)C(=O)O
InChIInChI=1S/C13H13FN4O5/c14-7-1-3-9(16-5-7)11(20)12(21)18-10(13(22)23)4-2-8(19)6-17-15/h1,3,5-6,10-11,20H,2,4H2,(H,18,21)(H,22,23)/t10-,11+/m0/s1
InChIKeyIMEMUSOYSBTSLY-WDEREUQCSA-N
XLogP-0.53
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 5-0.53
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-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-diazo-2-[[2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436876
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436802
(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436898
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(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
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid (CID 170437055) is (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H](O)c1ccc(F)cn1)C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
The InChIKey is IMEMUSOYSBTSLY-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13FN4O5/c14-7-1-3-9(16-5-7)11(20)12(21)18-10(13(22)23)4-2-8(19)6-17-15/h1,3,5-6,10-11,20H,2,4H2,(H,18,21)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid has a molecular weight of 324.27 g/mol, XLogP of -0.53, 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-[[(2R)-2-(5-fluoro-2-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).