ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate

C15H22ClNO2S — CID 114791838

IUPACethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
SMILESCCOC(=O)C(C)(N)CC(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-4-19-14(18)15(3,17)9-11(2)20-10-12-5-7-13(16)8-6-12/h5-8,11H,4,9-10,17H2,1-3H3
InChIKeyKYRQRKBJFDLGNB-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.63
Rot. Bonds7

About ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate

ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate (PubChem CID 114791838) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
PubChem CID114791838
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate
SMILESCCOC(=O)C(C)(N)CC(C)SCc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2S/c1-4-19-14(18)15(3,17)9-11(2)20-10-12-5-7-13(16)8-6-12/h5-8,11H,4,9-10,17H2,1-3H3
InChIKeyKYRQRKBJFDLGNB-UHFFFAOYSA-N
XLogP3.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
ethyl 2-amino-2-methyl-4-propylsulfanylpentanoate
CID 64709276
ethyl 2-amino-2-methyl-4-propan-2-ylsulfanylpentanoate
CID 64712073
ethyl 2-amino-2-methyl-4-thiophen-2-ylsulfanylpentanoate
CID 64712183
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
CID 134095774
ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
CID 64721123
4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792499
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate?
The IUPAC name of ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate (CID 114791838) is ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate.
What is the SMILES notation for ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate?
The canonical SMILES for ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate is CCOC(=O)C(C)(N)CC(C)SCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate?
The InChIKey is KYRQRKBJFDLGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-4-19-14(18)15(3,17)9-11(2)20-10-12-5-7-13(16)8-6-12/h5-8,11H,4,9-10,17H2,1-3H3.
What are the key properties of ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate?
ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate has a molecular weight of 315.87 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(4-chlorophenyl)methylsulfanyl]-2-methylpentanoate is sourced from PubChem (CID 114791838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).