methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate

C11H14ClNO2S — CID 63034938

IUPACmethyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-15-11(14)10(13)5-6-16-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3
InChIKeyWOBCZFDSKMABNE-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.32
Rot. Bonds5

About methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate

methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate (PubChem CID 63034938) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
PubChem CID63034938
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Namemethyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
SMILESCOC(=O)C(N)CCSc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-15-11(14)10(13)5-6-16-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3
InChIKeyWOBCZFDSKMABNE-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
4-(3-chlorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63035233
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
CID 63053572
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)butanamide
CID 63035769
methyl 2-amino-3-(3-chlorophenoxy)propanoate
CID 86263202
methyl 2-amino-4-(2-bromophenyl)sulfanylbutanoate
CID 63033205
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate (CID 63034938) is methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate is COC(=O)C(N)CCSc1cccc(Cl)c1.
What is the InChIKey of methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate?
The InChIKey is WOBCZFDSKMABNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-15-11(14)10(13)5-6-16-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3.
What are the key properties of methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate?
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate has a molecular weight of 259.76 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 63034938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).