methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate

C12H17ClN2O3S — CID 106036862

IUPACmethyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
SMILESCOC(=O)C(CNCCc1ccc(Cl)s1)NC(C)=O
InChIInChI=1S/C12H17ClN2O3S/c1-8(16)15-10(12(17)18-2)7-14-6-5-9-3-4-11(13)19-9/h3-4,10,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyVGBPPCFCEPQFLK-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.21
Rot. Bonds7

About methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate

methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate (PubChem CID 106036862) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
PubChem CID106036862
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Namemethyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
SMILESCOC(=O)C(CNCCc1ccc(Cl)s1)NC(C)=O
InChIInChI=1S/C12H17ClN2O3S/c1-8(16)15-10(12(17)18-2)7-14-6-5-9-3-4-11(13)19-9/h3-4,10,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyVGBPPCFCEPQFLK-UHFFFAOYSA-N
XLogP1.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
CID 106036805
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methoxypropan-1-amine
CID 106046541
methyl (E)-4-[2-(5-chlorothiophen-2-yl)ethylamino]-2-methylbut-2-enoate
CID 106036866
methyl 2-acetamido-3-(2-pyridin-2-ylethylamino)propanoate
CID 103233877
methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate
CID 107232568
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
ethyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]butanoate
CID 106036934
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate (CID 106036862) is methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate is COC(=O)C(CNCCc1ccc(Cl)s1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate?
The InChIKey is VGBPPCFCEPQFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-8(16)15-10(12(17)18-2)7-14-6-5-9-3-4-11(13)19-9/h3-4,10,14H,5-7H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate?
methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate has a molecular weight of 304.80 g/mol, XLogP of 1.21, 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-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate is sourced from PubChem (CID 106036862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).