methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate

C19H19NO8S — CID 45377600

IUPACmethyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
SMILESCOC(=O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C19H19NO8S/c1-26-18(22)16(20-17(21)19(23)27-2)12-13-8-10-14(11-9-13)28-29(24,25)15-6-4-3-5-7-15/h3-11,16H,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeySYRVAKBHRWMQKE-MRXNPFEDSA-N
MW421.43 g/mol
LogP0.83
Rot. Bonds7

About methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate

methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate (PubChem CID 45377600) has the molecular formula C19H19NO8S and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
PubChem CID45377600
Molecular FormulaC19H19NO8S
Molecular Weight421.43 g/mol
Exact Mass421.08
IUPAC Namemethyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
SMILESCOC(=O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C19H19NO8S/c1-26-18(22)16(20-17(21)19(23)27-2)12-13-8-10-14(11-9-13)28-29(24,25)15-6-4-3-5-7-15/h3-11,16H,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeySYRVAKBHRWMQKE-MRXNPFEDSA-N
XLogP0.83
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
propan-2-yl (2S)-2-acetamido-3-[3-(benzenesulfonyloxy)phenyl]propanoate
CID 87298097
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
methyl (2S)-2-[[(2R)-1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164893
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 75112507
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate (CID 45377600) is methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate is COC(=O)C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
The InChIKey is SYRVAKBHRWMQKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19NO8S/c1-26-18(22)16(20-17(21)19(23)27-2)12-13-8-10-14(11-9-13)28-29(24,25)15-6-4-3-5-7-15/h3-11,16H,12H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate?
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate has a molecular weight of 421.43 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate is sourced from PubChem (CID 45377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).