(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid

C14H14N2O2S — CID 167000703

IUPAC(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid
SMILESN#CCCS[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O2S/c15-6-3-7-19-13(14(17)18)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,7-8H2,(H,17,18)/t13-/m0/s1
InChIKeySEABZQXWHFYGGM-ZDUSSCGKSA-N
MW274.35 g/mol
LogP2.81
Rot. Bonds6

About (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid

(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 167000703) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid
PubChem CID167000703
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid
SMILESN#CCCS[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C14H14N2O2S/c15-6-3-7-19-13(14(17)18)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,7-8H2,(H,17,18)/t13-/m0/s1
InChIKeySEABZQXWHFYGGM-ZDUSSCGKSA-N
XLogP2.81
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethylsulfanyl-3-(1H-indol-3-yl)propanoic acid
CID 163253670
(2S)-3-(1H-indol-3-yl)-2-methylsulfanylpropanoic acid
CID 167000700
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid (CID 167000703) is (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid is N#CCCS[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is SEABZQXWHFYGGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-6-3-7-19-13(14(17)18)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,7-8H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 274.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyanoethylsulfanyl)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 167000703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).