2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid

C14H18ClNO3S — CID 79792860

IUPAC2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-3-14(2,13(18)19)16-12(17)9-20-8-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXSVZIABGELUONH-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.94
Rot. Bonds7

About 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid (PubChem CID 79792860) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
PubChem CID79792860
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CSCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO3S/c1-3-14(2,13(18)19)16-12(17)9-20-8-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXSVZIABGELUONH-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119570488
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 119192247
2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
CID 119199618
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
N-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 2272588
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 80750189
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
ethyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 61343328

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid (CID 79792860) is 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CSCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid?
The InChIKey is XSVZIABGELUONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-3-14(2,13(18)19)16-12(17)9-20-8-10-4-6-11(15)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid?
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid has a molecular weight of 315.82 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).