3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid

C14H18ClNO3S — CID 66137180

IUPAC3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3S/c1-10(6-14(18)19)20-9-13(17)16(2)8-11-4-3-5-12(15)7-11/h3-5,7,10H,6,8-9H2,1-2H3,(H,18,19)
InChIKeyUEIWFOHJGJCPES-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.89
Rot. Bonds7

About 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid

3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 66137180) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
PubChem CID66137180
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(=O)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3S/c1-10(6-14(18)19)20-9-13(17)16(2)8-11-4-3-5-12(15)7-11/h3-5,7,10H,6,8-9H2,1-2H3,(H,18,19)
InChIKeyUEIWFOHJGJCPES-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 66136572
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136027
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66216849
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]-propan-2-ylamino]acetic acid
CID 61417134
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
N-[3-[(3-chlorophenyl)methyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46612416
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid (CID 66137180) is 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid is CC(CC(=O)O)SCC(=O)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is UEIWFOHJGJCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-10(6-14(18)19)20-9-13(17)16(2)8-11-4-3-5-12(15)7-11/h3-5,7,10H,6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid?
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 315.82 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 66137180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).