(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C16H20N2O4 — CID 46738364

IUPAC(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1C(=O)NNC(=O)C1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H20N2O4/c1-10-6-2-3-7-11(10)14(19)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyJQAXUWAICJLUCW-ABLWVSNPSA-N
MW304.35 g/mol
LogP1.65
Rot. Bonds3

About (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 46738364) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID46738364
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1C(=O)NNC(=O)C1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H20N2O4/c1-10-6-2-3-7-11(10)14(19)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyJQAXUWAICJLUCW-ABLWVSNPSA-N
XLogP1.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-[[(2-iodobenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525117
2-methyl-N'-(2-methylcyclopropanecarbonyl)benzohydrazide
CID 47102090
cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722414
cis-(1R,2S)-2-(2-methylbenzoyl)cyclopentane-1-carboxylic acid
CID 24722312
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
N'-(2-methylbenzoyl)oxolane-2-carbohydrazide
CID 51164592
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6959180
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
N'-(2-methylbenzoyl)piperidine-4-carbohydrazide
CID 82121687
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
trans-(1R,2R)-2-[(thiophene-2-carbonylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 6544086

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 46738364) is (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is Cc1ccccc1C(=O)NNC(=O)C1CCCC[C@@H]1C(=O)O.
What is the InChIKey of (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JQAXUWAICJLUCW-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10-6-2-3-7-11(10)14(19)17-18-15(20)12-8-4-5-9-13(12)16(21)22/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,17,19)(H,18,20)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
(1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(2-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46738364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).