(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid

C12H13ClFNO3S — CID 107878575

IUPAC(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C12H13ClFNO3S/c1-7(16)15-11(12(17)18)6-19-5-8-2-3-9(13)10(14)4-8/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyUWBAHSQLTMIDPN-NSHDSACASA-N
MW305.76 g/mol
LogP2.30
Rot. Bonds6

About (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 107878575) has the molecular formula C12H13ClFNO3S and a molecular weight of 305.76 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID107878575
Molecular FormulaC12H13ClFNO3S
Molecular Weight305.76 g/mol
Exact Mass305.03
IUPAC Name(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C12H13ClFNO3S/c1-7(16)15-11(12(17)18)6-19-5-8-2-3-9(13)10(14)4-8/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyUWBAHSQLTMIDPN-NSHDSACASA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 44408321
Benzylmercapturic acid
CID 107816
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CID 44581551
(R)-3-(4-chlorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581552
N-Acetyl-S-benzylcysteine
CID 561045
2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-isopropylacetamide
CID 838666
2-(N-Acetylamino)-3-(1-(2-chlorophenyl)-3-oxononylthio)propionate
CID 435780
(2R)-2-acetamido-3-[(4-chlorophenyl)methylcarbamoylsulfanyl]propanoic acid
CID 53321317
2-Acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 64142035
2-Chlorobenzylmercapturic acid
CID 162013
N-Acetyl-S-benzyl-D-cysteine
CID 853882
N-Acetyl-S-(2-phenylethyl)-L-cysteine
CID 44152716

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid (CID 107878575) is (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is UWBAHSQLTMIDPN-NSHDSACASA-N. The full InChI is InChI=1S/C12H13ClFNO3S/c1-7(16)15-11(12(17)18)6-19-5-8-2-3-9(13)10(14)4-8/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 305.76 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107878575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).