sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C11H12N2O2S — CID 175583817

IUPACsulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OS
InChIInChI=1S/C11H12N2O2S/c12-9(11(14)15-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2/t9-/m0/s1
InChIKeyOPZLZEPJBCBCOR-VIFPVBQESA-N
MW236.30 g/mol
LogP1.43
Rot. Bonds3

About sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 175583817) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namesulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID175583817
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namesulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OS
InChIInChI=1S/C11H12N2O2S/c12-9(11(14)15-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2/t9-/m0/s1
InChIKeyOPZLZEPJBCBCOR-VIFPVBQESA-N
XLogP1.43
TPSA68.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
(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
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095

Frequently Asked Questions

What is the IUPAC name of sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 175583817) is sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OS.
What is the InChIKey of sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is OPZLZEPJBCBCOR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-9(11(14)15-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2/t9-/m0/s1.
What are the key properties of sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 236.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 175583817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).