2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid

C15H19NO4S — CID 119241986

IUPAC2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1cccc(C2CC2C(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-20-11-4-2-3-10(7-11)12-8-13(12)15(19)16-5-6-21-9-14(17)18/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyOHUGJEAIYFRNRK-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.73
Rot. Bonds8

About 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241986) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241986
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1cccc(C2CC2C(=O)NCCSCC(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-20-11-4-2-3-10(7-11)12-8-13(12)15(19)16-5-6-21-9-14(17)18/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyOHUGJEAIYFRNRK-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-hydroxycycloheptyl)methyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111433093
N-[(2-hydroxycyclopentyl)methyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111464372
N-[2-(furan-2-yl)-2-hydroxyethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111107167
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
2-[[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245016
(2S,3S)-2-[[(1R,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylpentanoic acid
CID 97324073
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 111107160
trans-(1S,2S)-2-(3-methoxyphenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 95784712
trans-(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 896868
1-(3-methoxybenzoyl)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826709
2-[4-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]-3-methylphenoxy]acetic acid
CID 119231558
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid (CID 119241986) is 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid is COc1cccc(C2CC2C(=O)NCCSCC(=O)O)c1.
What is the InChIKey of 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is OHUGJEAIYFRNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-20-11-4-2-3-10(7-11)12-8-13(12)15(19)16-5-6-21-9-14(17)18/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).