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

C17H22N2O3 — CID 119194327

IUPAC(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-10(2)16(17(21)22)19-15(20)9-13-11(3)18-14-8-6-5-7-12(13)14/h5-8,10,16,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t10-,16-/m0/s1
InChIKeyYCGNYGPKLKRPRP-QFYYESIMSA-N
MW302.37 g/mol
LogP2.63
Rot. Bonds6

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

(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid (PubChem CID 119194327) 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-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
PubChem CID119194327
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-4-10(2)16(17(21)22)19-15(20)9-13-11(3)18-14-8-6-5-7-12(13)14/h5-8,10,16,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t10-,16-/m0/s1
InChIKeyYCGNYGPKLKRPRP-QFYYESIMSA-N
XLogP2.63
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 43630780
methyl (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pent-4-enoate
CID 97256616
N-(4-hydroxybutan-2-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 81042798
(2S,3S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194043
N-[(1S)-1-(5-methylfuran-2-yl)ethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 51935996
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
N-(2-aminopropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 110833859
N-(3-hydroxy-2-methylpropyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 65036979
2-(2-methyl-1H-indol-3-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 60555655
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
CID 18098806
3-methyl-2-[[2-(7-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119211734

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid (CID 119194327) is (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is YCGNYGPKLKRPRP-QFYYESIMSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-10(2)16(17(21)22)19-15(20)9-13-11(3)18-14-8-6-5-7-12(13)14/h5-8,10,16,18H,4,9H2,1-3H3,(H,19,20)(H,21,22)/t10-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119194327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).