methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate

C7H12N2O3S — CID 61293180

IUPACmethyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)CC(N)=S
InChIInChI=1S/C7H12N2O3S/c1-12-7(11)2-3-9-6(10)4-5(8)13/h2-4H2,1H3,(H2,8,13)(H,9,10)
InChIKeyLTJBZYOPHVFCMK-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.66
Rot. Bonds5

About methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate

methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate (PubChem CID 61293180) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
PubChem CID61293180
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Namemethyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)CC(N)=S
InChIInChI=1S/C7H12N2O3S/c1-12-7(11)2-3-9-6(10)4-5(8)13/h2-4H2,1H3,(H2,8,13)(H,9,10)
InChIKeyLTJBZYOPHVFCMK-UHFFFAOYSA-N
XLogP-0.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate
CID 60812140
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
3-amino-N-(3-methylbutyl)-3-sulfanylidenepropanamide
CID 28942423
3-amino-N-(2-methylsulfanylethyl)-3-sulfanylidenepropanamide
CID 63958907
methyl 3-(6-aminohexanoylamino)propanoate
CID 61252126

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate (CID 61293180) is methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate is COC(=O)CCNC(=O)CC(N)=S.
What is the InChIKey of methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate?
The InChIKey is LTJBZYOPHVFCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-12-7(11)2-3-9-6(10)4-5(8)13/h2-4H2,1H3,(H2,8,13)(H,9,10).
What are the key properties of methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate?
methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate has a molecular weight of 204.25 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate is sourced from PubChem (CID 61293180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).