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

C13H21N3O5 — CID 170437092

IUPAC(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)C(C)(C)C
InChIInChI=1S/C13H21N3O5/c1-13(2,3)10(21-4)11(18)16-9(12(19)20)6-5-8(17)7-15-14/h7,9-10H,5-6H2,1-4H3,(H,16,18)(H,19,20)/t9-,10+/m0/s1
InChIKeySTLCERCHUNRZPX-VHSXEESVSA-N
MW299.33 g/mol
LogP0.27
Rot. Bonds8

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

(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid (PubChem CID 170437092) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
PubChem CID170437092
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)C(C)(C)C
InChIInChI=1S/C13H21N3O5/c1-13(2,3)10(21-4)11(18)16-9(12(19)20)6-5-8(17)7-15-14/h7,9-10H,5-6H2,1-4H3,(H,16,18)(H,19,20)/t9-,10+/m0/s1
InChIKeySTLCERCHUNRZPX-VHSXEESVSA-N
XLogP0.27
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.27
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-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
6-diazo-2-[(2-ethoxy-3,3-dimethylbutanoyl)amino]-5-oxohexanoic acid
CID 170436910
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
(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
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
6-diazo-2-(2-methoxypropanoylamino)-5-oxohexanethioic S-acid
CID 170436878
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid (CID 170437092) is (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid is CO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid?
The InChIKey is STLCERCHUNRZPX-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-13(2,3)10(21-4)11(18)16-9(12(19)20)6-5-8(17)7-15-14/h7,9-10H,5-6H2,1-4H3,(H,16,18)(H,19,20)/t9-,10+/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).