6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid

C16H19N3O5 — CID 170437239

IUPAC6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
SMILESCOC(Cc1ccccc1)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H19N3O5/c1-24-14(9-11-5-3-2-4-6-11)15(21)19-13(16(22)23)8-7-12(20)10-18-17/h2-6,10,13-14H,7-9H2,1H3,(H,19,21)(H,22,23)
InChIKeyFKCCNNXTNMUSHW-UHFFFAOYSA-N
MW333.34 g/mol
LogP0.46
Rot. Bonds10

About 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid

6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid (PubChem CID 170437239) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
PubChem CID170437239
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
SMILESCOC(Cc1ccccc1)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C16H19N3O5/c1-24-14(9-11-5-3-2-4-6-11)15(21)19-13(16(22)23)8-7-12(20)10-18-17/h2-6,10,13-14H,7-9H2,1H3,(H,19,21)(H,22,23)
InChIKeyFKCCNNXTNMUSHW-UHFFFAOYSA-N
XLogP0.46
TPSA129.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.46
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-[[(2S)-3-(4-hydroxyphenyl)-2-propan-2-yloxypropanoyl]amino]-5-oxohexanoic acid
CID 170436681
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
benzyl (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443831
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436535
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436848
6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
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 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid (CID 170437239) is 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid is COC(Cc1ccccc1)C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid?
The InChIKey is FKCCNNXTNMUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-14(9-11-5-3-2-4-6-11)15(21)19-13(16(22)23)8-7-12(20)10-18-17/h2-6,10,13-14H,7-9H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid?
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).