[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate

C15H19ClN2O8S — CID 13388557

IUPAC[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate
SMILESCS(=O)(=O)O[C@@H](COC(=O)CCl)[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C15H19ClN2O8S/c1-27(22,23)26-11(9-24-12(19)7-16)13(14(17)20)18-15(21)25-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H2,17,20)(H,18,21)/t11-,13-/m0/s1
InChIKeyDXBBNSGVNPOYDV-AAEUAGOBSA-N
MW422.84 g/mol
LogP-0.11
Rot. Bonds10

About [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate

[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate (PubChem CID 13388557) has the molecular formula C15H19ClN2O8S and a molecular weight of 422.84 g/mol. Its IUPAC name is [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate
PubChem CID13388557
Molecular FormulaC15H19ClN2O8S
Molecular Weight422.84 g/mol
Exact Mass422.06
IUPAC Name[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate
SMILESCS(=O)(=O)O[C@@H](COC(=O)CCl)[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C15H19ClN2O8S/c1-27(22,23)26-11(9-24-12(19)7-16)13(14(17)20)18-15(21)25-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H2,17,20)(H,18,21)/t11-,13-/m0/s1
InChIKeyDXBBNSGVNPOYDV-AAEUAGOBSA-N
XLogP-0.11
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
CID 88724760
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753
[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
CID 88667655
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
benzyl 2-chloroacetate
CID 8786
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
CID 104701895

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate?
The IUPAC name of [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate (CID 13388557) is [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate.
What is the SMILES notation for [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate?
The canonical SMILES for [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate is CS(=O)(=O)O[C@@H](COC(=O)CCl)[C@H](NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate?
The InChIKey is DXBBNSGVNPOYDV-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19ClN2O8S/c1-27(22,23)26-11(9-24-12(19)7-16)13(14(17)20)18-15(21)25-8-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H2,17,20)(H,18,21)/t11-,13-/m0/s1.
What are the key properties of [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate?
[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate has a molecular weight of 422.84 g/mol, XLogP of -0.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate is sourced from PubChem (CID 13388557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).