2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid

C12H14ClNO3S — CID 53462760

IUPAC2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyPJUKLWCGNNDOKV-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.16
Rot. Bonds6

About 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid

2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid (PubChem CID 53462760) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
PubChem CID53462760
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyPJUKLWCGNNDOKV-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
CID 107774717
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
ethyl 3-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)propanoate
CID 103289594
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-acetamido-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 64583138
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid (CID 53462760) is 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is PJUKLWCGNNDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 287.77 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 53462760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).