(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid

C15H20N2O3 — CID 41129473

IUPAC(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-10(2)13(14(18)19)16-15(20)17-9-8-11-6-4-5-7-12(11)17/h4-7,10,13H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)/t10-,13+/m1/s1
InChIKeyKPYZRTSPHJJINH-MFKMUULPSA-N
MW276.34 g/mol
LogP2.26
Rot. Bonds4

About (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid

(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid (PubChem CID 41129473) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid
PubChem CID41129473
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-10(2)13(14(18)19)16-15(20)17-9-8-11-6-4-5-7-12(11)17/h4-7,10,13H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)/t10-,13+/m1/s1
InChIKeyKPYZRTSPHJJINH-MFKMUULPSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-2H-quinoline-1-carbonylamino)butanoic acid
CID 61185072
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
2-(2,3-dihydroindole-1-carbonylamino)-4-hydroxybutanoic acid
CID 61230248
3-methyl-2-[[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119212127
(2S,3S)-3-methyl-2-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]pentanoic acid
CID 119194377
(2R)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194966
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348089
1-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-ethylurea
CID 46383476
2-(2,3-dihydroindole-1-carbonylamino)-3-pyrimidin-2-ylpropanoic acid
CID 166257935
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184377

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid (CID 41129473) is (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)N1CCc2ccccc21)C(=O)O.
What is the InChIKey of (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid?
The InChIKey is KPYZRTSPHJJINH-MFKMUULPSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-10(2)13(14(18)19)16-15(20)17-9-8-11-6-4-5-7-12(11)17/h4-7,10,13H,3,8-9H2,1-2H3,(H,16,20)(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid?
(2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,3-dihydroindole-1-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 41129473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).