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

C19H22N4O6 — CID 170436654

IUPAC6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)OCCO)C(=O)O
InChIInChI=1S/C19H22N4O6/c20-22-11-13(25)5-6-16(19(27)28)23-18(26)17(29-8-7-24)9-12-10-21-15-4-2-1-3-14(12)15/h1-4,10-11,16-17,21,24H,5-9H2,(H,23,26)(H,27,28)
InChIKeyASMPPWGBQBVFKI-UHFFFAOYSA-N
MW402.41 g/mol
LogP0.31
Rot. Bonds12

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

6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid (PubChem CID 170436654) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
PubChem CID170436654
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)OCCO)C(=O)O
InChIInChI=1S/C19H22N4O6/c20-22-11-13(25)5-6-16(19(27)28)23-18(26)17(29-8-7-24)9-12-10-21-15-4-2-1-3-14(12)15/h1-4,10-11,16-17,21,24H,5-9H2,(H,23,26)(H,27,28)
InChIKeyASMPPWGBQBVFKI-UHFFFAOYSA-N
XLogP0.31
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 50.31
H-Bond Donors ≤ 54
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'}

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Related Compounds

(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
(2S)-6-diazo-2-[[(2S)-2-methoxy-3-(6-methyl-1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436517
(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
(2S)-6-diazo-2-[[(2S)-3-(6-fluoro-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436898
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
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-amino-5-[[(2S)-1-[[(2S)-1-amino-6-diazo-1,5-dioxohexan-2-yl]amino]-6-diazo-1,5-dioxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 171550325
6-diazo-2-[[3-[6-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-5-oxohexanoic acid
CID 170436922
2-[[3-(7-cyano-1H-indol-3-yl)-2-hydroxypropanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436801
6-diazo-2-[(2-methoxy-3-phenylpropanoyl)amino]-5-oxohexanoic acid
CID 170437239

Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid (CID 170436654) is 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)OCCO)C(=O)O.
What is the InChIKey of 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is ASMPPWGBQBVFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c20-22-11-13(25)5-6-16(19(27)28)23-18(26)17(29-8-7-24)9-12-10-21-15-4-2-1-3-14(12)15/h1-4,10-11,16-17,21,24H,5-9H2,(H,23,26)(H,27,28).
What are the key properties of 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid?
6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 402.41 g/mol, XLogP of 0.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 170436654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).