[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate

C18H20N2O6S — CID 7712053

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)O[C@@H](C)C(N)=O)cc1OC
InChIInChI=1S/C18H20N2O6S/c1-10(17(19)22)26-18(23)12-8-14(24-2)15(25-3)9-13(12)20-16(21)7-11-5-4-6-27-11/h4-6,8-10H,7H2,1-3H3,(H2,19,22)(H,20,21)/t10-/m0/s1
InChIKeyUQEVHTJBOAUWQY-JTQLQIEISA-N
MW392.43 g/mol
LogP1.98
Rot. Bonds8

About [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 7712053) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID7712053
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOc1cc(NC(=O)Cc2cccs2)c(C(=O)O[C@@H](C)C(N)=O)cc1OC
InChIInChI=1S/C18H20N2O6S/c1-10(17(19)22)26-18(23)12-8-14(24-2)15(25-3)9-13(12)20-16(21)7-11-5-4-6-27-11/h4-6,8-10H,7H2,1-3H3,(H2,19,22)(H,20,21)/t10-/m0/s1
InChIKeyUQEVHTJBOAUWQY-JTQLQIEISA-N
XLogP1.98
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate with MolForge

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Related Compounds

butyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 24670708
N-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylacetamide
CID 18139931
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 31156329
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 55504264
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 24674763
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 2971097
4-methoxy-3-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63742917
N-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-thiophen-2-ylacetamide
CID 140896289
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
3-(2-methoxy-4-methylphenoxy)-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]propanamide
CID 86897699

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 7712053) is [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate is COc1cc(NC(=O)Cc2cccs2)c(C(=O)O[C@@H](C)C(N)=O)cc1OC.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is UQEVHTJBOAUWQY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-10(17(19)22)26-18(23)12-8-14(24-2)15(25-3)9-13(12)20-16(21)7-11-5-4-6-27-11/h4-6,8-10H,7H2,1-3H3,(H2,19,22)(H,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 392.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 7712053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).