2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate

C13H14Cl3NO4S — CID 11280643

IUPAC2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
SMILESO=C(N[C@H](CS)C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C13H14Cl3NO4S/c14-13(15,16)8-21-11(18)10(7-22)17-12(19)20-6-9-4-2-1-3-5-9/h1-5,10,22H,6-8H2,(H,17,19)/t10-/m1/s1
InChIKeyHZUWDLJGALVUKN-SNVBAGLBSA-N
MW386.68 g/mol
LogP3.12
Rot. Bonds6

About 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate

2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate (PubChem CID 11280643) has the molecular formula C13H14Cl3NO4S and a molecular weight of 386.68 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
PubChem CID11280643
Molecular FormulaC13H14Cl3NO4S
Molecular Weight386.68 g/mol
Exact Mass384.97
IUPAC Name2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
SMILESO=C(N[C@H](CS)C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1
InChIInChI=1S/C13H14Cl3NO4S/c14-13(15,16)8-21-11(18)10(7-22)17-12(19)20-6-9-4-2-1-3-5-9/h1-5,10,22H,6-8H2,(H,17,19)/t10-/m1/s1
InChIKeyHZUWDLJGALVUKN-SNVBAGLBSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate (CID 11280643) is 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate is O=C(N[C@H](CS)C(=O)OCC(Cl)(Cl)Cl)OCc1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
The InChIKey is HZUWDLJGALVUKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14Cl3NO4S/c14-13(15,16)8-21-11(18)10(7-22)17-12(19)20-6-9-4-2-1-3-5-9/h1-5,10,22H,6-8H2,(H,17,19)/t10-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate?
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate has a molecular weight of 386.68 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 11280643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).