2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid

C15H18N2O3 — CID 5165230

IUPAC2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAZEGJHGXTSUPPG-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.94
Rot. Bonds5

About 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 5165230) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID5165230
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyAZEGJHGXTSUPPG-UHFFFAOYSA-N
XLogP1.94
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid (CID 5165230) is 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is AZEGJHGXTSUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 5165230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).