2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid

C15H20ClNO3S — CID 65220680

IUPAC2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)CSCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(2)13(15(19)20)7-17-14(18)9-21-8-11-4-3-5-12(16)6-11/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLXFNTEHHPWLXNA-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.05
Rot. Bonds8

About 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid

2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 65220680) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
PubChem CID65220680
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)CSCc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H20ClNO3S/c1-10(2)13(15(19)20)7-17-14(18)9-21-8-11-4-3-5-12(16)6-11/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyLXFNTEHHPWLXNA-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]pentanoic acid
CID 65223654
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-hydroxy-2-methylpentyl)acetamide
CID 111447961
3-methyl-2-[[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65215453
N-(3-aminobutyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119495488
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 60629254
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 119605978
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
2-[(3-chlorophenyl)methylsulfanyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 104858185

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid (CID 65220680) is 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)CSCc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is LXFNTEHHPWLXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-10(2)13(15(19)20)7-17-14(18)9-21-8-11-4-3-5-12(16)6-11/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid?
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 329.85 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).