(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate

C12H16ClNO2S — CID 104909732

IUPAC(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c1-17-6-5-11(14)12(15)16-8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3/t11-/m1/s1
InChIKeyKMGJQZDSNYMGHD-LLVKDONJSA-N
MW273.78 g/mol
LogP2.46
Rot. Bonds6

About (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate

(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate (PubChem CID 104909732) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
PubChem CID104909732
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c1-17-6-5-11(14)12(15)16-8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3/t11-/m1/s1
InChIKeyKMGJQZDSNYMGHD-LLVKDONJSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylsulfanylbutanamide
CID 104907715
(3-chlorophenyl)methyl 2-amino-3-hydroxybutanoate
CID 65127127
(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119317790
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
1-(3-chlorophenyl)-4-methylsulfanylbutan-2-ol
CID 63900166
(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909728
2-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]oxymethyl]phenoxy]acetic acid
CID 124673062
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336928
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
2-methylsulfanylethyl 3-(3-chlorophenyl)propanoate
CID 78832630

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate (CID 104909732) is (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate is CSCC[C@@H](N)C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is KMGJQZDSNYMGHD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-17-6-5-11(14)12(15)16-8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3/t11-/m1/s1.
What are the key properties of (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 273.78 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 104909732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).