1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid

C15H18ClNO3S — CID 81369828

IUPAC1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CSCc1cccc(Cl)c1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H18ClNO3S/c16-12-4-1-3-11(7-12)8-21-9-13(18)17-10-15(14(19)20)5-2-6-15/h1,3-4,7H,2,5-6,8-10H2,(H,17,18)(H,19,20)
InChIKeyFUBNOIDUEWMDHH-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.94
Rot. Bonds7

About 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369828) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369828
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CSCc1cccc(Cl)c1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C15H18ClNO3S/c16-12-4-1-3-11(7-12)8-21-9-13(18)17-10-15(14(19)20)5-2-6-15/h1,3-4,7H,2,5-6,8-10H2,(H,17,18)(H,19,20)
InChIKeyFUBNOIDUEWMDHH-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362449
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
N-(3-acetylphenyl)-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 2711464
2-[(3-chlorophenyl)methylsulfanyl]-N',N'-dimethylacetohydrazide
CID 9179466
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859
benzyl 2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 2608857
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
2-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220680
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 81369828) is 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(CSCc1cccc(Cl)c1)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is FUBNOIDUEWMDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-12-4-1-3-11(7-12)8-21-9-13(18)17-10-15(14(19)20)5-2-6-15/h1,3-4,7H,2,5-6,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 327.83 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 1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).