cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C18H23N3O5 — CID 11839040

IUPACcis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCC(=O)Nc1ccccc1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H23N3O5/c22-15(19-12-6-2-1-3-7-12)10-11-16(23)20-21-17(24)13-8-4-5-9-14(13)18(25)26/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14+/m1/s1
InChIKeyJFYGFUCQEDGLCQ-KGLIPLIRSA-N
MW361.40 g/mol
LogP1.44
Rot. Bonds6

About cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11839040) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11839040
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Namecis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCC(=O)Nc1ccccc1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C18H23N3O5/c22-15(19-12-6-2-1-3-7-12)10-11-16(23)20-21-17(24)13-8-4-5-9-14(13)18(25)26/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14+/m1/s1
InChIKeyJFYGFUCQEDGLCQ-KGLIPLIRSA-N
XLogP1.44
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
2-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 5130314
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
trans-(1R,2R)-2-[[[4-(butanoylamino)benzoyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6547883
2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
CID 130296548
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
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
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 11839040) is cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(CCC(=O)Nc1ccccc1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JFYGFUCQEDGLCQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15(19-12-6-2-1-3-7-12)10-11-16(23)20-21-17(24)13-8-4-5-9-14(13)18(25)26/h1-3,6-7,13-14H,4-5,8-11H2,(H,19,22)(H,20,23)(H,21,24)(H,25,26)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(4-anilino-4-oxobutanoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11839040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).