(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid

C12H19N3O5 — CID 170437059

IUPAC(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C)[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H19N3O5/c1-7(8(2)20-3)11(17)15-10(12(18)19)5-4-9(16)6-14-13/h6-8,10H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t7-,8-,10+/m1/s1
InChIKeyHTRDKTCFKFPFSE-MRTMQBJTSA-N
MW285.30 g/mol
LogP-0.12
Rot. Bonds9

About (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid (PubChem CID 170437059) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
PubChem CID170437059
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Name(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C)[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H19N3O5/c1-7(8(2)20-3)11(17)15-10(12(18)19)5-4-9(16)6-14-13/h6-8,10H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t7-,8-,10+/m1/s1
InChIKeyHTRDKTCFKFPFSE-MRTMQBJTSA-N
XLogP-0.12
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
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'}

Analyze (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2R,3S)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoate
CID 170443655
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
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
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid (CID 170437059) is (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid is CO[C@H](C)[C@@H](C)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid?
The InChIKey is HTRDKTCFKFPFSE-MRTMQBJTSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-7(8(2)20-3)11(17)15-10(12(18)19)5-4-9(16)6-14-13/h6-8,10H,4-5H2,1-3H3,(H,15,17)(H,18,19)/t7-,8-,10+/m1/s1.
What are the key properties of (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid has a molecular weight of 285.30 g/mol, XLogP of -0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).