dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate

C19H22N2O8S — CID 51581817

IUPACdimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C19H22N2O8S/c1-9(2)13(21-16(22)11-6-5-7-28-11)18(24)29-8-10-12(17(23)26-3)15(20)30-14(10)19(25)27-4/h5-7,9,13H,8,20H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyXOICENOIGZTADU-ZDUSSCGKSA-N
MW438.46 g/mol
LogP1.99
Rot. Bonds8

About dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate (PubChem CID 51581817) has the molecular formula C19H22N2O8S and a molecular weight of 438.46 g/mol. Its IUPAC name is dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
PubChem CID51581817
Molecular FormulaC19H22N2O8S
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Namedimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C19H22N2O8S/c1-9(2)13(21-16(22)11-6-5-7-28-11)18(24)29-8-10-12(17(23)26-3)15(20)30-14(10)19(25)27-4/h5-7,9,13H,8,20H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyXOICENOIGZTADU-ZDUSSCGKSA-N
XLogP1.99
TPSA147.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7993348
cyclohexylmethyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 51491143
dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2483575
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575738
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565992
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 26002055
(3-propyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 55938785
dimethyl 5-amino-3-[[3-(propan-2-yloxymethyl)-1-benzofuran-2-carbonyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2570698

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate (CID 51581817) is dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)[C@@H](NC(=O)c1ccco1)C(C)C.
What is the InChIKey of dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?
The InChIKey is XOICENOIGZTADU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O8S/c1-9(2)13(21-16(22)11-6-5-7-28-11)18(24)29-8-10-12(17(23)26-3)15(20)30-14(10)19(25)27-4/h5-7,9,13H,8,20H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate has a molecular weight of 438.46 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 51581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).