(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid

C12H17N3O5 — CID 170437234

IUPAC(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid
SMILESCOC1(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)CCC1
InChIInChI=1S/C12H17N3O5/c1-20-12(5-2-6-12)11(19)15-9(10(17)18)4-3-8(16)7-14-13/h7,9H,2-6H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyZGNWLQMPRFCSTQ-VIFPVBQESA-N
MW283.28 g/mol
LogP-0.23
Rot. Bonds8

About (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid (PubChem CID 170437234) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid
PubChem CID170437234
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid
SMILESCOC1(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)CCC1
InChIInChI=1S/C12H17N3O5/c1-20-12(5-2-6-12)11(19)15-9(10(17)18)4-3-8(16)7-14-13/h7,9H,2-6H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyZGNWLQMPRFCSTQ-VIFPVBQESA-N
XLogP-0.23
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.23
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'}

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Related Compounds

(2S)-6-diazo-2-[(1-methoxycyclohexanecarbonyl)amino]-5-oxohexanoic acid
CID 170436953
propan-2-yl (2S)-6-diazo-2-[(3-methoxyoxolane-3-carbonyl)amino]-5-oxohexanoate
CID 170443611
(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
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
(2S)-2-[[(2S)-3-acetamido-2-(adamantane-1-carbonylamino)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 175162586
2-[(2-cyclopropyloxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170436744
methyl (2S)-6-diazo-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-5-oxohexanoate
CID 170443969
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid (CID 170437234) is (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid is COC1(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)CCC1.
What is the InChIKey of (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid?
The InChIKey is ZGNWLQMPRFCSTQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O5/c1-20-12(5-2-6-12)11(19)15-9(10(17)18)4-3-8(16)7-14-13/h7,9H,2-6H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.23, 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-[(1-methoxycyclobutanecarbonyl)amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).