2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid

C17H23NO4S — CID 57245827

IUPAC2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
SMILESCOC1CCC(CS)(C(=O)Nc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C17H23NO4S/c1-22-13-6-8-17(11-23,9-7-13)16(21)18-14-5-3-2-4-12(14)10-15(19)20/h2-5,13,23H,6-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyIMVXFAJOPVNTQE-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid

2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid (PubChem CID 57245827) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
PubChem CID57245827
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
SMILESCOC1CCC(CS)(C(=O)Nc2ccccc2CC(=O)O)CC1
InChIInChI=1S/C17H23NO4S/c1-22-13-6-8-17(11-23,9-7-13)16(21)18-14-5-3-2-4-12(14)10-15(19)20/h2-5,13,23H,6-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyIMVXFAJOPVNTQE-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
CID 107175401
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CID 63142475
2-[2-[(1-aminocyclopentanecarbonyl)amino]phenyl]acetic acid
CID 62534206
2-[2-(3-methoxypropanoylamino)phenyl]acetic acid
CID 55091248
2-[2-[(1-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
CID 62536719
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CID 59483304
1-(aminomethyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 80587108
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
N-[2-[[(3-methoxycyclobutyl)amino]methyl]phenyl]acetamide
CID 113429848
2-[2-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 62534801
2-[2-[[2-(cyclopropylmethoxy)acetyl]amino]phenyl]acetic acid
CID 119218359
2-[2-(2-methoxybutanoylamino)phenyl]acetic acid
CID 119353171

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid (CID 57245827) is 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid is COC1CCC(CS)(C(=O)Nc2ccccc2CC(=O)O)CC1.
What is the InChIKey of 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
The InChIKey is IMVXFAJOPVNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-22-13-6-8-17(11-23,9-7-13)16(21)18-14-5-3-2-4-12(14)10-15(19)20/h2-5,13,23H,6-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid?
2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid has a molecular weight of 337.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-methoxy-1-(sulfanylmethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 57245827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).