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

C19H21N5O6 — CID 170436697

IUPAC(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)OC(=O)CN)C(=O)O
InChIInChI=1S/C19H21N5O6/c20-8-17(26)30-16(7-11-9-22-14-4-2-1-3-13(11)14)18(27)24-15(19(28)29)6-5-12(25)10-23-21/h1-4,9-10,15-16,22H,5-8,20H2,(H,24,27)(H,28,29)/t15-,16?/m0/s1
InChIKeyKBMXMHMZSIQCQR-VYRBHSGPSA-N
MW415.41 g/mol
LogP-0.20
Rot. Bonds11

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

(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid (PubChem CID 170436697) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
PubChem CID170436697
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Name(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
SMILES[N-]=[N+]=CC(=O)CC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)OC(=O)CN)C(=O)O
InChIInChI=1S/C19H21N5O6/c20-8-17(26)30-16(7-11-9-22-14-4-2-1-3-13(11)14)18(27)24-15(19(28)29)6-5-12(25)10-23-21/h1-4,9-10,15-16,22H,5-8,20H2,(H,24,27)(H,28,29)/t15-,16?/m0/s1
InChIKeyKBMXMHMZSIQCQR-VYRBHSGPSA-N
XLogP-0.20
TPSA187.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-diazo-2-[[2-(2-hydroxyethoxy)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxohexanoic acid
CID 170436654
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)-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
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
(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
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 161297068
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150929164
(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-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170532353
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
The IUPAC name of (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid (CID 170436697) is (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid is [N-]=[N+]=CC(=O)CC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)OC(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
The InChIKey is KBMXMHMZSIQCQR-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H21N5O6/c20-8-17(26)30-16(7-11-9-22-14-4-2-1-3-13(11)14)18(27)24-15(19(28)29)6-5-12(25)10-23-21/h1-4,9-10,15-16,22H,5-8,20H2,(H,24,27)(H,28,29)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid?
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid has a molecular weight of 415.41 g/mol, XLogP of -0.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid is sourced from PubChem (CID 170436697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).