methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate

C14H18N2O3S — CID 62878442

IUPACmethyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-16(9-8-11(17)19-2)14(18)12(13(15)20)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3,(H2,15,20)
InChIKeyQFRMBINZPXVAAP-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.08
Rot. Bonds6

About methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate

methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate (PubChem CID 62878442) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
PubChem CID62878442
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(=O)C(C(N)=S)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-16(9-8-11(17)19-2)14(18)12(13(15)20)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3,(H2,15,20)
InChIKeyQFRMBINZPXVAAP-UHFFFAOYSA-N
XLogP1.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl(2-phenylbutanoyl)amino]propanoate
CID 54980359
3-amino-N-methyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877738
3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
CID 62877910
3-amino-N,N-dibutyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876706
methyl 3-[methyl-[2-(propan-2-ylamino)benzoyl]amino]propanoate
CID 63108513
3-[(2-hydroxy-2-phenylacetyl)-methylamino]propanoic acid
CID 60989999
methyl 2-[[(2S)-2-amino-2-phenylacetyl]-methylamino]acetate
CID 93373727
methyl 4-[(2-amino-3-phenylpropanoyl)-methylamino]butanoate
CID 60947770
methyl 2-[methyl(2-phenylpropanoyl)amino]acetate
CID 104916610
3-amino-N-methyl-N-(2-methylphenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877244
methyl 3-[(3-amino-2-methylbenzoyl)-methylamino]propanoate
CID 54997083
3-amino-N-(2-hydroxyethyl)-N-pentan-3-yl-2-phenyl-3-sulfanylidenepropanamide
CID 62878262

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate (CID 62878442) is methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate is COC(=O)CCN(C)C(=O)C(C(N)=S)c1ccccc1.
What is the InChIKey of methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate?
The InChIKey is QFRMBINZPXVAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-16(9-8-11(17)19-2)14(18)12(13(15)20)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3,(H2,15,20).
What are the key properties of methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate?
methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate has a molecular weight of 294.38 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-2-phenyl-3-sulfanylidenepropanoyl)-methylamino]propanoate is sourced from PubChem (CID 62878442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).