methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate

C18H21N3O7S — CID 96542219

IUPACmethyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)o1
InChIInChI=1S/C18H21N3O7S/c1-27-18(24)14-7-8-16(28-14)29(25,26)21-13(11-12-5-3-2-4-6-12)17(23)20-10-9-15(19)22/h2-8,13,21H,9-11H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1
InChIKeyNSKVDEYIUDCBOM-ZDUSSCGKSA-N
MW423.45 g/mol
LogP-0.05
Rot. Bonds10

About methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate

methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate (PubChem CID 96542219) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate
PubChem CID96542219
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Namemethyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)o1
InChIInChI=1S/C18H21N3O7S/c1-27-18(24)14-7-8-16(28-14)29(25,26)21-13(11-12-5-3-2-4-6-12)17(23)20-10-9-15(19)22/h2-8,13,21H,9-11H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1
InChIKeyNSKVDEYIUDCBOM-ZDUSSCGKSA-N
XLogP-0.05
TPSA157.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate with MolForge

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Related Compounds

3-[(5-methoxycarbonylfuran-2-yl)sulfonylamino]propanoic acid
CID 39733384
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 28543096
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate (CID 96542219) is methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)o1.
What is the InChIKey of methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate?
The InChIKey is NSKVDEYIUDCBOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-27-18(24)14-7-8-16(28-14)29(25,26)21-13(11-12-5-3-2-4-6-12)17(23)20-10-9-15(19)22/h2-8,13,21H,9-11H2,1H3,(H2,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate?
methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate has a molecular weight of 423.45 g/mol, XLogP of -0.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 96542219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).