(2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid

C8H14N2O5S2 — CID 12049111

IUPAC(2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid
SMILESCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyZLCOWUKVVFVVKA-WDSKDSINSA-N
MW282.34 g/mol
LogP-0.63
Rot. Bonds8

About (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid

(2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid (PubChem CID 12049111) has the molecular formula C8H14N2O5S2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid
PubChem CID12049111
Molecular FormulaC8H14N2O5S2
Molecular Weight282.34 g/mol
Exact Mass282.03
IUPAC Name(2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid
SMILESCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,6-/m0/s1
InChIKeyZLCOWUKVVFVVKA-WDSKDSINSA-N
XLogP-0.63
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Acetyl-L-Cysteine
CID 12035
Bucillamine
CID 656604
N-Acetyl-DL-cysteine
CID 581
N,S-Diacetylcysteine
CID 65690
N,N'-Diacetyl-L-cystine
CID 6995101
S-(L-2-(Acetylamino)-2-carboxyethyl)-L-homocysteine
CID 152314
Cysteinylglycine disulfide
CID 22833544
N-Acetyl-D-cysteine
CID 94364
Ala-Cys
CID 10058401
N-Isobutyrylcysteine
CID 130211
N-Acetyl-S-methyl-L-cysteine
CID 13893975
N-(3-Sulfanylpropanoyl)-L-alanine
CID 13036940

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid (CID 12049111) is (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid is CC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid?
The InChIKey is ZLCOWUKVVFVVKA-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid?
(2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid has a molecular weight of 282.34 g/mol, XLogP of -0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-acetamido-2-carboxyethyl]disulfanyl]-2-aminopropanoic acid is sourced from PubChem (CID 12049111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).