2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

C14H21ClN2O3S — CID 62820318

IUPAC2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(=O)N(C)Cc1ccc(Cl)s1)C(C)(C)C(=O)O
InChIInChI=1S/C14H21ClN2O3S/c1-5-17(14(2,3)13(19)20)9-12(18)16(4)8-10-6-7-11(15)21-10/h6-7H,5,8-9H2,1-4H3,(H,19,20)
InChIKeyVFMFUQLEMAZHNN-UHFFFAOYSA-N
MW332.85 g/mol
LogP2.55
Rot. Bonds7

About 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid

2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 62820318) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
PubChem CID62820318
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Name2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(=O)N(C)Cc1ccc(Cl)s1)C(C)(C)C(=O)O
InChIInChI=1S/C14H21ClN2O3S/c1-5-17(14(2,3)13(19)20)9-12(18)16(4)8-10-6-7-11(15)21-10/h6-7H,5,8-9H2,1-4H3,(H,19,20)
InChIKeyVFMFUQLEMAZHNN-UHFFFAOYSA-N
XLogP2.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 62821164
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016
2-[2-aminoethyl(methyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 55103655
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
N-[(5-chlorothiophen-2-yl)methyl]-2-[5-hydroxypentyl(methyl)amino]-N-methylacetamide
CID 107204311
2-[2-aminoethyl(2-phenylethyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 120871808
N-[(5-chlorothiophen-2-yl)methyl]-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-methylacetamide
CID 62015156
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083047
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
2-(4-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 78792244

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid (CID 62820318) is 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is CCN(CC(=O)N(C)Cc1ccc(Cl)s1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is VFMFUQLEMAZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-5-17(14(2,3)13(19)20)9-12(18)16(4)8-10-6-7-11(15)21-10/h6-7H,5,8-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid?
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 332.85 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).