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

C15H19N3O4 — CID 46738372

IUPAC(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)C1CCCC[C@@H]1C(=O)O)Nc1ccccc1
InChIInChI=1S/C15H19N3O4/c19-13(11-8-4-5-9-12(11)14(20)21)17-18-15(22)16-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,19)(H,20,21)(H2,16,18,22)/t11?,12-/m0/s1
InChIKeyORQOZKVDQYLLTO-KIYNQFGBSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds3

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

(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 46738372) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID46738372
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)C1CCCC[C@@H]1C(=O)O)Nc1ccccc1
InChIInChI=1S/C15H19N3O4/c19-13(11-8-4-5-9-12(11)14(20)21)17-18-15(22)16-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,19)(H,20,21)(H2,16,18,22)/t11?,12-/m0/s1
InChIKeyORQOZKVDQYLLTO-KIYNQFGBSA-N
XLogP1.73
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 11839040
2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
CID 130296548
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2884537
trans-(1S,2R)-2-[(phenylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108781407
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
trans-(1R,2R)-2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547888
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid (CID 46738372) is (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid is O=C(NNC(=O)C1CCCC[C@@H]1C(=O)O)Nc1ccccc1.
What is the InChIKey of (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ORQOZKVDQYLLTO-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-13(11-8-4-5-9-12(11)14(20)21)17-18-15(22)16-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,17,19)(H,20,21)(H2,16,18,22)/t11?,12-/m0/s1.
What are the key properties of (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid?
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46738372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).