(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid

C13H14ClNO4S — CID 27058985

IUPAC(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO4S/c1-8(16)15-11(13(18)19)6-20-7-12(17)9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,16)(H,18,19)/t11-/m1/s1
InChIKeyFMKVGVMYQCBABL-LLVKDONJSA-N
MW315.78 g/mol
LogP1.85
Rot. Bonds7

About (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 27058985) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID27058985
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H14ClNO4S/c1-8(16)15-11(13(18)19)6-20-7-12(17)9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,16)(H,18,19)/t11-/m1/s1
InChIKeyFMKVGVMYQCBABL-LLVKDONJSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
CID 106262927
(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 57436118
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 4737753
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid (CID 27058985) is (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid is CC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is FMKVGVMYQCBABL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c1-8(16)15-11(13(18)19)6-20-7-12(17)9-2-4-10(14)5-3-9/h2-5,11H,6-7H2,1H3,(H,15,16)(H,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 315.78 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 27058985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).