2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid

C16H20N2O3 — CID 3945661

IUPAC2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHCZNPUHZYPPINM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.33
Rot. Bonds6

About 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 3945661) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID3945661
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHCZNPUHZYPPINM-UHFFFAOYSA-N
XLogP2.33
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.33
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]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid (CID 3945661) is 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is HCZNPUHZYPPINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(1H-indol-3-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.33, 6 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]-4-methylpentanoic acid is sourced from PubChem (CID 3945661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).