2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid

C16H20BrNO3S — CID 119217217

IUPAC2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCCSc2ccc(Br)cc2)CCC1
InChIInChI=1S/C16H20BrNO3S/c17-12-4-6-13(7-5-12)22-10-1-3-14(19)18-16(8-2-9-16)11-15(20)21/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)
InChIKeyTXAGRBYKJXCBIT-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.84
Rot. Bonds8

About 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid

2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid (PubChem CID 119217217) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid
PubChem CID119217217
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)CCCSc2ccc(Br)cc2)CCC1
InChIInChI=1S/C16H20BrNO3S/c17-12-4-6-13(7-5-12)22-10-1-3-14(19)18-16(8-2-9-16)11-15(20)21/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)
InChIKeyTXAGRBYKJXCBIT-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
CID 115877913
2-[1-[3-(4-methoxyphenyl)sulfanylpropanoylamino]cyclobutyl]acetic acid
CID 119217418
2-[1-[4-(4-fluorophenoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217835
2-[1-[(4-bromophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64702006
2-[1-(hexanoylamino)cyclobutyl]acetic acid
CID 79848224
2-[1-[4-(2-methylphenoxy)butanoylamino]cyclobutyl]acetic acid
CID 119218009
2-[1-[4-(2-phenylethoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217192
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
CID 119506311
3-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62520950

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid (CID 119217217) is 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)CCCSc2ccc(Br)cc2)CCC1.
What is the InChIKey of 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid?
The InChIKey is TXAGRBYKJXCBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c17-12-4-6-13(7-5-12)22-10-1-3-14(19)18-16(8-2-9-16)11-15(20)21/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid?
2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid has a molecular weight of 386.31 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-bromophenyl)sulfanylbutanoylamino]cyclobutyl]acetic acid is sourced from PubChem (CID 119217217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).