(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid

C17H22N2O3 — CID 119194405

IUPAC(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1c(C)cc2ccccc21)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-11(2)16(17(21)22)18-15(20)10-19-12(3)9-13-7-5-6-8-14(13)19/h5-9,11,16H,4,10H2,1-3H3,(H,18,20)(H,21,22)/t11-,16-/m0/s1
InChIKeyFXZLRQWWFUJTSX-ZBEGNZNMSA-N
MW302.37 g/mol
LogP2.57
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid (PubChem CID 119194405) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid
PubChem CID119194405
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cn1c(C)cc2ccccc21)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-11(2)16(17(21)22)18-15(20)10-19-12(3)9-13-7-5-6-8-14(13)19/h5-9,11,16H,4,10H2,1-3H3,(H,18,20)(H,21,22)/t11-,16-/m0/s1
InChIKeyFXZLRQWWFUJTSX-ZBEGNZNMSA-N
XLogP2.57
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-2-(2-methylindol-1-yl)acetamide
CID 103919706
(2S,3S)-2-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-3-methylpentanoic acid
CID 119194002
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
3-methyl-1-(2-methylindol-1-yl)butan-2-one
CID 12795650
propan-2-yl 2-(2-methylindol-1-yl)acetate
CID 54940863
2-(2-methylindol-1-yl)-N-(1-pyridin-3-ylethyl)acetamide
CID 51239093
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(2-methylindol-1-yl)acetamide
CID 46416037
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
2-(2-methylindol-1-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 4173283
N-(4-hydroxypentyl)-2-(2-methylindol-1-yl)acetamide
CID 107299993
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2-methylindol-1-yl)acetamide
CID 107844939
2-(2-methylindol-1-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 43036916

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid (CID 119194405) is (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1c(C)cc2ccccc21)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is FXZLRQWWFUJTSX-ZBEGNZNMSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-11(2)16(17(21)22)18-15(20)10-19-12(3)9-13-7-5-6-8-14(13)19/h5-9,11,16H,4,10H2,1-3H3,(H,18,20)(H,21,22)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(2-methylindol-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119194405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).