[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate

C16H20ClN3O9S — CID 88724760

IUPAC[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
SMILESCC(=O)N(Cl)C(=O)OC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H20ClN3O9S/c1-10(21)20(17)16(24)28-9-12(29-30(2,25)26)13(14(18)22)19-15(23)27-8-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H2,18,22)(H,19,23)/t12-,13+/m1/s1
InChIKeyMDYRMYBEDJKRBH-OLZOCXBDSA-N
MW465.87 g/mol
LogP0.25
Rot. Bonds9

About [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate

[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate (PubChem CID 88724760) has the molecular formula C16H20ClN3O9S and a molecular weight of 465.87 g/mol. Its IUPAC name is [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
PubChem CID88724760
Molecular FormulaC16H20ClN3O9S
Molecular Weight465.87 g/mol
Exact Mass465.06
IUPAC Name[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
SMILESCC(=O)N(Cl)C(=O)OC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C16H20ClN3O9S/c1-10(21)20(17)16(24)28-9-12(29-30(2,25)26)13(14(18)22)19-15(23)27-8-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H2,18,22)(H,19,23)/t12-,13+/m1/s1
InChIKeyMDYRMYBEDJKRBH-OLZOCXBDSA-N
XLogP0.25
TPSA171.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate with MolForge

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Related Compounds

[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate
CID 13388557
[(2R,3S)-2-methylsulfonyloxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854753
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
CID 88667655
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
CID 104701895
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
The IUPAC name of [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate (CID 88724760) is [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate is CC(=O)N(Cl)C(=O)OC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
The InChIKey is MDYRMYBEDJKRBH-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20ClN3O9S/c1-10(21)20(17)16(24)28-9-12(29-30(2,25)26)13(14(18)22)19-15(23)27-8-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H2,18,22)(H,19,23)/t12-,13+/m1/s1.
What are the key properties of [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
[(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate has a molecular weight of 465.87 g/mol, XLogP of 0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[acetyl(chloro)carbamoyl]oxy-4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate is sourced from PubChem (CID 88724760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).