(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid

C19H22N4O5 — CID 170436517

IUPAC(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
SMILESCO[C@@H](Cc1c[nH]c2cc(C)ccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C19H22N4O5/c1-11-3-5-14-12(9-21-16(14)7-11)8-17(28-2)18(25)23-15(19(26)27)6-4-13(24)10-22-20/h3,5,7,9-10,15,17,21H,4,6,8H2,1-2H3,(H,23,25)(H,26,27)/t15-,17-/m0/s1
InChIKeyVZUGEDCXCVVZMH-RDJZCZTQSA-N
MW386.41 g/mol
LogP1.25
Rot. Bonds10

About (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid

(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid (PubChem CID 170436517) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
PubChem CID170436517
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
SMILESCO[C@@H](Cc1c[nH]c2cc(C)ccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C19H22N4O5/c1-11-3-5-14-12(9-21-16(14)7-11)8-17(28-2)18(25)23-15(19(26)27)6-4-13(24)10-22-20/h3,5,7,9-10,15,17,21H,4,6,8H2,1-2H3,(H,23,25)(H,26,27)/t15-,17-/m0/s1
InChIKeyVZUGEDCXCVVZMH-RDJZCZTQSA-N
XLogP1.25
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.25
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'}

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Related Compounds

(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
(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436898
6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436922
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436778
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2S)-6-diazo-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoic acid
CID 170437013
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
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-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid (CID 170436517) is (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid is CO[C@@H](Cc1c[nH]c2cc(C)ccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is VZUGEDCXCVVZMH-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-11-3-5-14-12(9-21-16(14)7-11)8-17(28-2)18(25)23-15(19(26)27)6-4-13(24)10-22-20/h3,5,7,9-10,15,17,21H,4,6,8H2,1-2H3,(H,23,25)(H,26,27)/t15-,17-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 386.41 g/mol, XLogP of 1.25, 10 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-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).