(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid

C20H28N2O4 — CID 119194363

IUPAC(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-6-12(2)18(20(24)25)21-19(23)15-7-8-17-16(11-15)13(3)14(4)22(17)9-10-26-5/h7-8,11-12,18H,6,9-10H2,1-5H3,(H,21,23)(H,24,25)/t12-,18-/m0/s1
InChIKeyRJPLGLOAPYGNIS-SGTLLEGYSA-N
MW360.45 g/mol
LogP3.13
Rot. Bonds8

About (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 119194363) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid
PubChem CID119194363
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-6-12(2)18(20(24)25)21-19(23)15-7-8-17-16(11-15)13(3)14(4)22(17)9-10-26-5/h7-8,11-12,18H,6,9-10H2,1-5H3,(H,21,23)(H,24,25)/t12-,18-/m0/s1
InChIKeyRJPLGLOAPYGNIS-SGTLLEGYSA-N
XLogP3.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic 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

2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]butanoic acid
CID 119224087
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]propanoic acid
CID 119209526
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-2-methylpropanoic acid
CID 86779598
3-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207661
2-[cyclopropyl-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]propanoic acid
CID 119203397
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
1-ethyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940085
1-[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691158
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid (CID 119194363) is (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2CCOC)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is RJPLGLOAPYGNIS-SGTLLEGYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-6-12(2)18(20(24)25)21-19(23)15-7-8-17-16(11-15)13(3)14(4)22(17)9-10-26-5/h7-8,11-12,18H,6,9-10H2,1-5H3,(H,21,23)(H,24,25)/t12-,18-/m0/s1.
What are the key properties of (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 119194363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).