(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H12ClFN2O3S — CID 93031211

IUPAC(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESN[C@H](CSCC(=O)Nc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFN2O3S/c12-6-1-2-9(7(13)3-6)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyIWWKQANKNZQHSO-MRVPVSSYSA-N
MW306.75 g/mol
LogP1.56
Rot. Bonds6

About (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93031211) has the molecular formula C11H12ClFN2O3S and a molecular weight of 306.75 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93031211
Molecular FormulaC11H12ClFN2O3S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Name(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESN[C@H](CSCC(=O)Nc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFN2O3S/c12-6-1-2-9(7(13)3-6)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyIWWKQANKNZQHSO-MRVPVSSYSA-N
XLogP1.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385247
N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66103783
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773387
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271
2-[1-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65444079
(2R)-2-amino-3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 61141294
N-(5-chloro-2-fluorophenyl)-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylacetamide
CID 94808913
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60930352
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66104647
2-(2-amino-4-bromophenyl)sulfanyl-N-(4-chloro-2-fluorophenyl)acetamide
CID 43305964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 93031211) is (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is N[C@H](CSCC(=O)Nc1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is IWWKQANKNZQHSO-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3S/c12-6-1-2-9(7(13)3-6)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 306.75 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93031211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).