(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid

C15H18N2O3S — CID 22824107

IUPAC(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
SMILESCC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
InChIKeyZOUTYVWHWSUKPL-NCWAPJAISA-N
MW306.39 g/mol
LogP1.85
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid (PubChem CID 22824107) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
PubChem CID22824107
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
SMILESCC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1
InChIKeyZOUTYVWHWSUKPL-NCWAPJAISA-N
XLogP1.85
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Indole-3-Acetic Acid
CID 802
Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
1H-Indole-3-propanoic acid
CID 3744
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
Indole-3-pyruvic acid
CID 803
N-Acetyl-L-tryptophan
CID 700653
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
N-Acetyltryptophan
CID 2002
Indoximod
CID 405012
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid (CID 22824107) is (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid is CC(CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
The InChIKey is ZOUTYVWHWSUKPL-NCWAPJAISA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9?,13-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid has a molecular weight of 306.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 22824107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).