trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H24N2O4 — CID 40976557

IUPACtrans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H24N2O4/c1-11(2)16(21)19-12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h7-11,14-15H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyZRYUGWZGHJPHCX-GJZGRUSLSA-N
MW332.40 g/mol
LogP3.11
Rot. Bonds5

About trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 40976557) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID40976557
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametrans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)Nc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H24N2O4/c1-11(2)16(21)19-12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h7-11,14-15H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1
InChIKeyZRYUGWZGHJPHCX-GJZGRUSLSA-N
XLogP3.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
cis-(1S,2R)-2-[[4-(dimethylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41097683
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
2-[[4-[4-(2-ethylbutanoylamino)phenoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 177026753
2-methyl-N-[4-(2-methylpropanoylamino)phenyl]pyrrolidine-3-carboxamide
CID 79378348
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 40976557) is trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CC(C)C(=O)Nc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZRYUGWZGHJPHCX-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11(2)16(21)19-12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h7-11,14-15H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 40976557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).