2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid

C14H17NO3S — CID 64927967

IUPAC2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCC(=O)NCC2CC2)cc1
InChIInChI=1S/C14H17NO3S/c16-13(15-8-11-1-2-11)9-19-12-5-3-10(4-6-12)7-14(17)18/h3-6,11H,1-2,7-9H2,(H,15,16)(H,17,18)
InChIKeyMCTPVJOESQFFEV-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.93
Rot. Bonds7

About 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid

2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid (PubChem CID 64927967) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid
PubChem CID64927967
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCC(=O)NCC2CC2)cc1
InChIInChI=1S/C14H17NO3S/c16-13(15-8-11-1-2-11)9-19-12-5-3-10(4-6-12)7-14(17)18/h3-6,11H,1-2,7-9H2,(H,15,16)(H,17,18)
InChIKeyMCTPVJOESQFFEV-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-[(3-hydroxycyclopentyl)methyl]acetamide
CID 103279828
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
CID 79139663
2-[4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetic acid
CID 64928750
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylsulfanylacetamide
CID 47156935
N-[(4-chlorocyclohexyl)methyl]-2-phenylacetamide
CID 114147876
N-[(4-bromocyclohexyl)methyl]-2-phenylacetamide
CID 106134234
2-[4-(cyclopentylmethylcarbamoylamino)phenyl]acetic acid
CID 61197827
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
N-[(4-aminocyclohexyl)methyl]-2-(4-methylphenyl)acetamide
CID 106124207
N-[(4-hydroxycyclohexyl)methyl]-2-(4-sulfanylphenyl)acetamide
CID 106137813
N-[(4-hydroxycyclohexyl)methyl]-3-phenylsulfanylpropanamide
CID 106121354

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid (CID 64927967) is 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(SCC(=O)NCC2CC2)cc1.
What is the InChIKey of 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid?
The InChIKey is MCTPVJOESQFFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(15-8-11-1-2-11)9-19-12-5-3-10(4-6-12)7-14(17)18/h3-6,11H,1-2,7-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid?
2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 64927967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).