methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate

C27H28N2O7S — CID 91170679

IUPACmethyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)CNC(=O)OCc2ccccc2)[C@H](Cc2cccs2)C(=O)OC)cc1
InChIInChI=1S/C27H28N2O7S/c1-34-25(31)21-12-10-19(11-13-21)17-29(23(26(32)35-2)15-22-9-6-14-37-22)24(30)16-28-27(33)36-18-20-7-4-3-5-8-20/h3-14,23H,15-18H2,1-2H3,(H,28,33)/t23-/m1/s1
InChIKeyJCBWKBWHGUMZHK-HSZRJFAPSA-N
MW524.60 g/mol
LogP3.57
Rot. Bonds11

About methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate

methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate (PubChem CID 91170679) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
PubChem CID91170679
Molecular FormulaC27H28N2O7S
Molecular Weight524.60 g/mol
Exact Mass524.16
IUPAC Namemethyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)CNC(=O)OCc2ccccc2)[C@H](Cc2cccs2)C(=O)OC)cc1
InChIInChI=1S/C27H28N2O7S/c1-34-25(31)21-12-10-19(11-13-21)17-29(23(26(32)35-2)15-22-9-6-14-37-22)24(30)16-28-27(33)36-18-20-7-4-3-5-8-20/h3-14,23H,15-18H2,1-2H3,(H,28,33)/t23-/m1/s1
InChIKeyJCBWKBWHGUMZHK-HSZRJFAPSA-N
XLogP3.57
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2-methoxy-2-oxoethyl)-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate
CID 70317968
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
benzyl N-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]carbamate
CID 18111263
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate
CID 171855884
benzyl 2-(thiophen-2-ylmethyl)butanoate
CID 132501737
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
benzyl N-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]carbamate
CID 60596354
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate (CID 91170679) is methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)CNC(=O)OCc2ccccc2)[C@H](Cc2cccs2)C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
The InChIKey is JCBWKBWHGUMZHK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-34-25(31)21-12-10-19(11-13-21)17-29(23(26(32)35-2)15-22-9-6-14-37-22)24(30)16-28-27(33)36-18-20-7-4-3-5-8-20/h3-14,23H,15-18H2,1-2H3,(H,28,33)/t23-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate has a molecular weight of 524.60 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-1-methoxy-1-oxo-3-thiophen-2-ylpropan-2-yl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 91170679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).