2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid

C16H20N2O4 — CID 120701902

IUPAC2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-22-9-8-14(16(20)21)18-15(19)7-6-11-10-17-13-5-3-2-4-12(11)13/h2-5,10,14,17H,6-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRLSATIIYLGPXGX-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.71
Rot. Bonds8

About 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid

2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid (PubChem CID 120701902) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
PubChem CID120701902
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C16H20N2O4/c1-22-9-8-14(16(20)21)18-15(19)7-6-11-10-17-13-5-3-2-4-12(11)13/h2-5,10,14,17H,6-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRLSATIIYLGPXGX-UHFFFAOYSA-N
XLogP1.71
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-N-(1-methoxypropan-2-yl)propanamide
CID 18074487
(E)-2-[3-(1H-indol-3-yl)propanoylamino]hex-4-enoic acid
CID 120692449
(2S,3S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylpentanoic acid
CID 7094652
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
4-methoxy-2-[3-(1-methylindol-3-yl)propanoylamino]butanoic acid
CID 120702815
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
CID 644229
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
CID 120702245
methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid (CID 120701902) is 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid?
The InChIKey is RLSATIIYLGPXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-9-8-14(16(20)21)18-15(19)7-6-11-10-17-13-5-3-2-4-12(11)13/h2-5,10,14,17H,6-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid?
2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-indol-3-yl)propanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 120701902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).