(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid

C15H18N2O3 — CID 644229

IUPAC(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-10(15(19)20)17-14(18)8-4-5-11-9-16-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyFSWQIRAILVPQQO-JTQLQIEISA-N
MW274.32 g/mol
LogP2.08
Rot. Bonds6

About (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid

(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid (PubChem CID 644229) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
PubChem CID644229
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-10(15(19)20)17-14(18)8-4-5-11-9-16-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyFSWQIRAILVPQQO-JTQLQIEISA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[4-(1H-indol-3-yl)butanoylamino]propanoate
CID 60638102
4-(1H-indol-3-yl)-N-(1-phenylethyl)butanamide
CID 4806761
N-(1-hydroxy-4-methylpentan-2-yl)-4-(1H-indol-3-yl)butanamide
CID 110902772
2-[4-(1H-indol-3-yl)butanoylamino]-3-phenylpropanoic acid
CID 6917052
(2S,3R)-3-hydroxy-2-[4-(1H-indol-3-yl)butanoylamino]butanoate
CID 7678933
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-N,4-dimethylpentanamide
CID 52632899
N-[1-(4-bromophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 24544612
N-[1-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 42998457
2-[3-(1H-indol-3-yl)propanoylamino]-N-methylpropanamide
CID 47315730
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(1H-indol-3-yl)butanamide
CID 51492412
N-(2,3-dimethylbutyl)-4-(1H-indol-3-yl)butanamide
CID 64597246
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid (CID 644229) is (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid is C[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid?
The InChIKey is FSWQIRAILVPQQO-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(15(19)20)17-14(18)8-4-5-11-9-16-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid?
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid is sourced from PubChem (CID 644229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).