(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid

C5H8N2O2S — CID 38989108

IUPAC(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid
SMILESN#CCSC[C@@H](N)C(=O)O
InChIInChI=1S/C5H8N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,2-3,7H2,(H,8,9)/t4-/m1/s1
InChIKeyNNDFTEWZSBSSRF-SCSAIBSYSA-N
MW160.20 g/mol
LogP-0.34
Rot. Bonds4

About (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid

(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid (PubChem CID 38989108) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid
PubChem CID38989108
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid
SMILESN#CCSC[C@@H](N)C(=O)O
InChIInChI=1S/C5H8N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,2-3,7H2,(H,8,9)/t4-/m1/s1
InChIKeyNNDFTEWZSBSSRF-SCSAIBSYSA-N
XLogP-0.34
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-[3-(cyanomethylsulfanyl)-2-(cyanomethylsulfanylmethyl)propyl]sulfanylacetonitrile
CID 122418852
(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid
CID 90426399
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
CID 87090924
CID 87090924
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid (CID 38989108) is (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid is N#CCSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid?
The InChIKey is NNDFTEWZSBSSRF-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,2-3,7H2,(H,8,9)/t4-/m1/s1.
What are the key properties of (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid has a molecular weight of 160.20 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(cyanomethylsulfanyl)propanoic acid is sourced from PubChem (CID 38989108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).