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

C13H17ClN2O3S — CID 43385516

IUPAC2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)CSCC(N)C(=O)O
InChIInChI=1S/C13H17ClN2O3S/c1-16(6-9-3-2-4-10(14)5-9)12(17)8-20-7-11(15)13(18)19/h2-5,11H,6-8,15H2,1H3,(H,18,19)
InChIKeyHHUJTDUAHGBVGL-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.44
Rot. Bonds7

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

2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385516) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385516
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)CSCC(N)C(=O)O
InChIInChI=1S/C13H17ClN2O3S/c1-16(6-9-3-2-4-10(14)5-9)12(17)8-20-7-11(15)13(18)19/h2-5,11H,6-8,15H2,1H3,(H,18,19)
InChIKeyHHUJTDUAHGBVGL-UHFFFAOYSA-N
XLogP1.44
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61142225
2-amino-3-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385226
2-(3-aminobutylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66232590
2-(3-aminopropylsulfanyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 66216849
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137180
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
N-[(3-chlorophenyl)methyl]-2-(4-hydroxybutan-2-ylsulfanyl)-N-methylacetamide
CID 66136572
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid (CID 43385516) is 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid is CN(Cc1cccc(Cl)c1)C(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HHUJTDUAHGBVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-16(6-9-3-2-4-10(14)5-9)12(17)8-20-7-11(15)13(18)19/h2-5,11H,6-8,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 316.81 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).