methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate

C13H20N2O3S — CID 103246488

IUPACmethyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
SMILESCOC(=O)C(CNC(C)Cc1ccsc1)NC(C)=O
InChIInChI=1S/C13H20N2O3S/c1-9(6-11-4-5-19-8-11)14-7-12(13(17)18-3)15-10(2)16/h4-5,8-9,12,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyPPKXTEQKHICZBS-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.95
Rot. Bonds7

About methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate

methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate (PubChem CID 103246488) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
PubChem CID103246488
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
SMILESCOC(=O)C(CNC(C)Cc1ccsc1)NC(C)=O
InChIInChI=1S/C13H20N2O3S/c1-9(6-11-4-5-19-8-11)14-7-12(13(17)18-3)15-10(2)16/h4-5,8-9,12,14H,6-7H2,1-3H3,(H,15,16)
InChIKeyPPKXTEQKHICZBS-UHFFFAOYSA-N
XLogP0.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate with MolForge

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Related Compounds

methyl 2-acetamido-3-[1-(5-methylthiophen-2-yl)propan-2-ylamino]propanoate
CID 103254230
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
3-methyl-N-(1-thiophen-3-ylpropan-2-yl)but-3-en-1-amine
CID 114472154
3-(ethylamino)-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 62831629
N-methyl-N-propan-2-yl-2-(1-thiophen-3-ylpropan-2-ylamino)acetamide
CID 54953332
3-(propan-2-ylamino)-N-(1-thiophen-3-ylpropan-2-yl)propanamide
CID 54953742
4-amino-3-methoxy-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 103155651
N-(4-methoxyphenyl)-2-(1-thiophen-3-ylpropan-2-ylamino)acetamide
CID 61473826
(2S)-2-amino-3-methyl-N-(1-thiophen-3-ylpropan-2-yl)butanamide
CID 61474644
methyl 2-acetamido-3-[1-(4-ethylphenyl)ethylamino]propanoate
CID 103241769
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
N-(cyclopropylmethyl)-2-(1-thiophen-3-ylpropan-2-ylamino)acetamide
CID 54953236

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate (CID 103246488) is methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate is COC(=O)C(CNC(C)Cc1ccsc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate?
The InChIKey is PPKXTEQKHICZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(6-11-4-5-19-8-11)14-7-12(13(17)18-3)15-10(2)16/h4-5,8-9,12,14H,6-7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate?
methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate has a molecular weight of 284.38 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate is sourced from PubChem (CID 103246488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).