[(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate

C14H18Cl2N2O6S — CID 53324864

IUPAC[(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate
SMILESCS(=O)(=O)c1ccc([C@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12+/m1/s1
InChIKeyAMGKHLVPQHMHGQ-PWSUYJOCSA-N
MW413.28 g/mol
LogP-0.09
Rot. Bonds8

About [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate

[(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate (PubChem CID 53324864) has the molecular formula C14H18Cl2N2O6S and a molecular weight of 413.28 g/mol. Its IUPAC name is [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate
PubChem CID53324864
Molecular FormulaC14H18Cl2N2O6S
Molecular Weight413.28 g/mol
Exact Mass412.03
IUPAC Name[(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate
SMILESCS(=O)(=O)c1ccc([C@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12+/m1/s1
InChIKeyAMGKHLVPQHMHGQ-PWSUYJOCSA-N
XLogP-0.09
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate?
The IUPAC name of [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate (CID 53324864) is [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate.
What is the SMILES notation for [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate?
The canonical SMILES for [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate is CS(=O)(=O)c1ccc([C@H](O)[C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate?
The InChIKey is AMGKHLVPQHMHGQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12+/m1/s1.
What are the key properties of [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate?
[(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate has a molecular weight of 413.28 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate is sourced from PubChem (CID 53324864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).