methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate

C13H18N2O4S — CID 60712518

IUPACmethyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC(NC(C)=O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-8(13(18)19-3)14-12(17)7-10(15-9(2)16)11-5-4-6-20-11/h4-6,8,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyAWSMGPUJFZULIF-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.99
Rot. Bonds6

About methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate

methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate (PubChem CID 60712518) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
PubChem CID60712518
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC(NC(C)=O)c1cccs1
InChIInChI=1S/C13H18N2O4S/c1-8(13(18)19-3)14-12(17)7-10(15-9(2)16)11-5-4-6-20-11/h4-6,8,10H,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyAWSMGPUJFZULIF-UHFFFAOYSA-N
XLogP0.99
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate with MolForge

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Related Compounds

3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]butanoic acid
CID 43360839
2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-3-methoxypropanoic acid
CID 81085010
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-thiophen-2-ylpropanamide
CID 55573033
propan-2-yl 3-acetamido-3-thiophen-2-ylpropanoate
CID 112723428
N-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]ethyl]-2-methylpropanamide
CID 43039868
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
3-acetamido-N-cyano-3-thiophen-2-ylpropanamide
CID 79193756
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
CID 62674240
3-acetamido-N-(2-methylprop-2-enyl)-3-thiophen-2-ylpropanamide
CID 114618717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate (CID 60712518) is methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate is COC(=O)C(C)NC(=O)CC(NC(C)=O)c1cccs1.
What is the InChIKey of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate?
The InChIKey is AWSMGPUJFZULIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(13(18)19-3)14-12(17)7-10(15-9(2)16)11-5-4-6-20-11/h4-6,8,10H,7H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate?
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate has a molecular weight of 298.36 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]propanoate is sourced from PubChem (CID 60712518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).