(2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid

C13H16N2O4S2 — CID 53321796

IUPAC(2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid
SMILESCSc1ccccc1NC(=O)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H16N2O4S2/c1-8(16)14-10(12(17)18)7-21-13(19)15-9-5-3-4-6-11(9)20-2/h3-6,10H,7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyRNVAHGYKYYBKRL-JTQLQIEISA-N
MW328.42 g/mol
LogP2.26
Rot. Bonds6

About (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid (PubChem CID 53321796) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid
PubChem CID53321796
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name(2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid
SMILESCSc1ccccc1NC(=O)SC[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H16N2O4S2/c1-8(16)14-10(12(17)18)7-21-13(19)15-9-5-3-4-6-11(9)20-2/h3-6,10H,7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyRNVAHGYKYYBKRL-JTQLQIEISA-N
XLogP2.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetaminophen-cysteine
CID 83997
Pirfenidone-N-acetylcysteine adduct
CID 156012091
2-Acetylamino-3-(4-(2-acetylamino-2-carboxyethylsulfanylthiocarbonylamino)phenylthiocarbamoylsulfanyl)propionic acid
CID 11504547
S,S'-[1,4-phenylenebis(iminocarbonothioyl)]bis[N-acetyl-l-cysteine]
CID 127035989
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-methylsulfanyl-phenyl)-amino]-acetic acid
CID 44373066
(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
CID 53324468
ethyl N-[(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)acetyl]glycinate
CID 3243660
(2R)-2-(3-phenothiazin-10-ylpropanoylamino)-3-sulfanylpropanoic acid
CID 122192721
2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethylsulfanylcarbonylamino)-phenylcarbamoylsulfanyl]-propionic acid
CID 11409146
2-Acetylamino-3-[3-(2-acetylamino-2-carboxy-ethylsulfanylcarbonylamino)-phenylcarbamoylsulfanyl]-propionic acid
CID 44398845
2-Acetylamino-3-[4-(2-acetylamino-2-carboxy-ethylsulfanylcarbonylamino)-benzylcarbamoylsulfanyl]-propionic acid
CID 44398914
2-[[(2S)-2-amino-3-[2-(4-dihydroxyarsanylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]acetic acid
CID 46882299

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid (CID 53321796) is (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid is CSc1ccccc1NC(=O)SC[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid?
The InChIKey is RNVAHGYKYYBKRL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-8(16)14-10(12(17)18)7-21-13(19)15-9-5-3-4-6-11(9)20-2/h3-6,10H,7H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid has a molecular weight of 328.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(2-methylsulfanylphenyl)carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 53321796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).