cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

C17H22N2O5 — CID 832598

IUPACcis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C17H22N2O5/c1-11-5-4-6-12(9-11)24-10-15(20)18-19-16(21)13-7-2-3-8-14(13)17(22)23/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyARKJUCMLHXMJEY-KGLIPLIRSA-N
MW334.37 g/mol
LogP1.41
Rot. Bonds5

About cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 832598) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID832598
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namecis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C17H22N2O5/c1-11-5-4-6-12(9-11)24-10-15(20)18-19-16(21)13-7-2-3-8-14(13)17(22)23/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m1/s1
InChIKeyARKJUCMLHXMJEY-KGLIPLIRSA-N
XLogP1.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 832598) is cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is Cc1cccc(OCC(=O)NNC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1.
What is the InChIKey of cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ARKJUCMLHXMJEY-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-5-4-6-12(9-11)24-10-15(20)18-19-16(21)13-7-2-3-8-14(13)17(22)23/h4-6,9,13-14H,2-3,7-8,10H2,1H3,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 832598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).