methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate

C13H18N2O4S2 — CID 30829913

IUPACmethyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CCSCC(N)=O)c1cccs1
InChIInChI=1S/C13H18N2O4S2/c1-19-13(18)7-9(10-3-2-5-21-10)15-12(17)4-6-20-8-11(14)16/h2-3,5,9H,4,6-8H2,1H3,(H2,14,16)(H,15,17)/t9-/m0/s1
InChIKeyQBAAEUDIZYVOSO-VIFPVBQESA-N
MW330.43 g/mol
LogP1.08
Rot. Bonds9

About methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate

methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 30829913) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID30829913
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Namemethyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C[C@H](NC(=O)CCSCC(N)=O)c1cccs1
InChIInChI=1S/C13H18N2O4S2/c1-19-13(18)7-9(10-3-2-5-21-10)15-12(17)4-6-20-8-11(14)16/h2-3,5,9H,4,6-8H2,1H3,(H2,14,16)(H,15,17)/t9-/m0/s1
InChIKeyQBAAEUDIZYVOSO-VIFPVBQESA-N
XLogP1.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 55514197
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl (3S)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062744
methyl (3R)-3-(3-phenylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 94062745
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
2-[2-[[(1R)-3-methyl-1-thiophen-2-ylbutyl]amino]-2-oxoethyl]sulfanylacetamide
CID 95596104
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]sulfanylpropanoate
CID 9344511
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[3-(2,3-dimethoxyphenyl)propanoylamino]-3-thiophen-2-ylpropanoate
CID 47019238
methyl (3S)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
CID 30371855

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate (CID 30829913) is methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)C[C@H](NC(=O)CCSCC(N)=O)c1cccs1.
What is the InChIKey of methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is QBAAEUDIZYVOSO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-19-13(18)7-9(10-3-2-5-21-10)15-12(17)4-6-20-8-11(14)16/h2-3,5,9H,4,6-8H2,1H3,(H2,14,16)(H,15,17)/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate?
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 330.43 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 30829913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).