2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid

C14H19ClN2O3S — CID 122083047

IUPAC2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)N(C)Cc1ccc(Cl)s1)C1CC1
InChIInChI=1S/C14H19ClN2O3S/c1-9(14(19)20)17(10-3-4-10)8-13(18)16(2)7-11-5-6-12(15)21-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeySGZDKNZODAVIAH-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.30
Rot. Bonds7

About 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid

2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid (PubChem CID 122083047) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
PubChem CID122083047
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)N(C)Cc1ccc(Cl)s1)C1CC1
InChIInChI=1S/C14H19ClN2O3S/c1-9(14(19)20)17(10-3-4-10)8-13(18)16(2)7-11-5-6-12(15)21-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeySGZDKNZODAVIAH-UHFFFAOYSA-N
XLogP2.30
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid with MolForge

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
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
N-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
CID 54869433
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperidin-4-yloxyacetamide
CID 55252348
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62820318
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[methyl(piperidin-2-ylmethyl)amino]acetamide
CID 106635709
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016
N-[(5-chlorothiophen-2-yl)methyl]-2-(3-hydroxypyrrolidin-1-yl)-N-methylacetamide
CID 62918194

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid (CID 122083047) is 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CC(=O)N(C)Cc1ccc(Cl)s1)C1CC1.
What is the InChIKey of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
The InChIKey is SGZDKNZODAVIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9(14(19)20)17(10-3-4-10)8-13(18)16(2)7-11-5-6-12(15)21-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid?
2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid has a molecular weight of 330.84 g/mol, XLogP of 2.30, 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]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122083047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).