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

C19H22N4O6S — CID 170436778

IUPAC(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
SMILESCCS(=O)(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C19H22N4O6S/c1-2-30(28,29)17(9-12-10-21-15-6-4-3-5-14(12)15)18(25)23-16(19(26)27)8-7-13(24)11-22-20/h3-6,10-11,16-17,21H,2,7-9H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyQQLGTPXPAYDXCT-IRXDYDNUSA-N
MW434.47 g/mol
LogP0.73
Rot. Bonds11

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

(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid (PubChem CID 170436778) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
PubChem CID170436778
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
SMILESCCS(=O)(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O
InChIInChI=1S/C19H22N4O6S/c1-2-30(28,29)17(9-12-10-21-15-6-4-3-5-14(12)15)18(25)23-16(19(26)27)8-7-13(24)11-22-20/h3-6,10-11,16-17,21H,2,7-9H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m0/s1
InChIKeyQQLGTPXPAYDXCT-IRXDYDNUSA-N
XLogP0.73
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid with MolForge

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Related Compounds

6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697
propan-2-yl (2S)-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167014869
(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)-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
(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
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18301477
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733

Frequently Asked Questions

What is the IUPAC name of (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid (CID 170436778) is (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid is CCS(=O)(=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is QQLGTPXPAYDXCT-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-2-30(28,29)17(9-12-10-21-15-6-4-3-5-14(12)15)18(25)23-16(19(26)27)8-7-13(24)11-22-20/h3-6,10-11,16-17,21H,2,7-9H2,1H3,(H,23,25)(H,26,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
(2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 434.47 g/mol, XLogP of 0.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-diazo-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).