cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C20H22N2O5 — CID 11839053

IUPACcis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1cccc2ccccc12)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C20H22N2O5/c23-18(12-27-17-11-5-7-13-6-1-2-8-14(13)17)21-22-19(24)15-9-3-4-10-16(15)20(25)26/h1-2,5-8,11,15-16H,3-4,9-10,12H2,(H,21,23)(H,22,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyYSQDSKJOTQOSOT-CVEARBPZSA-N
MW370.40 g/mol
LogP2.26
Rot. Bonds5

About cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11839053) has the molecular formula C20H22N2O5 and a molecular weight of 370.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11839053
Molecular FormulaC20H22N2O5
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Namecis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1cccc2ccccc12)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C20H22N2O5/c23-18(12-27-17-11-5-7-13-6-1-2-8-14(13)17)21-22-19(24)15-9-3-4-10-16(15)20(25)26/h1-2,5-8,11,15-16H,3-4,9-10,12H2,(H,21,23)(H,22,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyYSQDSKJOTQOSOT-CVEARBPZSA-N
XLogP2.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.26
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-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 11839053) is cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(COc1cccc2ccccc12)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YSQDSKJOTQOSOT-CVEARBPZSA-N. The full InChI is InChI=1S/C20H22N2O5/c23-18(12-27-17-11-5-7-13-6-1-2-8-14(13)17)21-22-19(24)15-9-3-4-10-16(15)20(25)26/h1-2,5-8,11,15-16H,3-4,9-10,12H2,(H,21,23)(H,22,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(2-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 2.26, 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-naphthalen-1-yloxyacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11839053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).