(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid

C13H16N4O5 — CID 170437013

IUPAC(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)c1ccc[nH]1
InChIInChI=1S/C13H16N4O5/c1-22-11(9-3-2-6-15-9)12(19)17-10(13(20)21)5-4-8(18)7-16-14/h2-3,6-7,10-11,15H,4-5H2,1H3,(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyBGTQMZVSLBDZPM-QWRGUYRKSA-N
MW308.29 g/mol
LogP-0.08
Rot. Bonds9

About (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid (PubChem CID 170437013) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
PubChem CID170437013
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
SMILESCO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)c1ccc[nH]1
InChIInChI=1S/C13H16N4O5/c1-22-11(9-3-2-6-15-9)12(19)17-10(13(20)21)5-4-8(18)7-16-14/h2-3,6-7,10-11,15H,4-5H2,1H3,(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKeyBGTQMZVSLBDZPM-QWRGUYRKSA-N
XLogP-0.08
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
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-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170443707
6-diazo-2-[[2-(1H-imidazol-2-yl)-2-methoxyacetyl]amino]-5-oxohexanoic acid
CID 170436873
(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-pyridin-2-ylacetyl]amino]-5-oxohexanoic acid
CID 170436719
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
methyl (2S)-6-diazo-2-[[(2S)-2-methoxy-2-phenylacetyl]amino]-5-oxohexanoate
CID 170443977
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
(2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436535
6-diazo-2-[[3-(7-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-5-oxohexanoic acid
CID 170436882

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid (CID 170437013) is (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid is CO[C@H](C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)c1ccc[nH]1.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid?
The InChIKey is BGTQMZVSLBDZPM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-22-11(9-3-2-6-15-9)12(19)17-10(13(20)21)5-4-8(18)7-16-14/h2-3,6-7,10-11,15H,4-5H2,1H3,(H,17,19)(H,20,21)/t10-,11-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid has a molecular weight of 308.29 g/mol, XLogP of -0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170437013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).