[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate

C16H20ClN3O9S — CID 88667655

IUPAC[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CC(N)=O)C(NC(=O)OCc1ccccc1)OC(=O)NC(=O)CCl
InChIInChI=1S/C16H20ClN3O9S/c1-30(25,26)29-11(7-12(18)21)14(28-16(24)19-13(22)8-17)20-15(23)27-9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H2,18,21)(H,20,23)(H,19,22,24)/t11-,14?/m0/s1
InChIKeyUQGARIQBYITMJH-ZSOXZCCMSA-N
MW465.87 g/mol
LogP-0.05
Rot. Bonds10

About [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate

[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate (PubChem CID 88667655) has the molecular formula C16H20ClN3O9S and a molecular weight of 465.87 g/mol. Its IUPAC name is [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
PubChem CID88667655
Molecular FormulaC16H20ClN3O9S
Molecular Weight465.87 g/mol
Exact Mass465.06
IUPAC Name[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CC(N)=O)C(NC(=O)OCc1ccccc1)OC(=O)NC(=O)CCl
InChIInChI=1S/C16H20ClN3O9S/c1-30(25,26)29-11(7-12(18)21)14(28-16(24)19-13(22)8-17)20-15(23)27-9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H2,18,21)(H,20,23)(H,19,22,24)/t11-,14?/m0/s1
InChIKeyUQGARIQBYITMJH-ZSOXZCCMSA-N
XLogP-0.05
TPSA180.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-4-amino-2-methylsulfonyloxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl] 2-chloroacetate
CID 13388557
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440
[(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
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
5-amino-5-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 152765825
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate
CID 71773534
benzyl N-[(2S)-4-amino-1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 102329953

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate (CID 88667655) is [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate is CS(=O)(=O)O[C@@H](CC(N)=O)C(NC(=O)OCc1ccccc1)OC(=O)NC(=O)CCl.
What is the InChIKey of [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
The InChIKey is UQGARIQBYITMJH-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H20ClN3O9S/c1-30(25,26)29-11(7-12(18)21)14(28-16(24)19-13(22)8-17)20-15(23)27-9-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H2,18,21)(H,20,23)(H,19,22,24)/t11-,14?/m0/s1.
What are the key properties of [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate?
[(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate has a molecular weight of 465.87 g/mol, XLogP of -0.05, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-1-[(2-chloroacetyl)carbamoyloxy]-4-oxo-1-(phenylmethoxycarbonylamino)butan-2-yl] methanesulfonate is sourced from PubChem (CID 88667655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).