cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid

C18H24N2O5 — CID 22842791

IUPACcis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C18H24N2O5/c1-20(17(22)13-9-5-6-10-14(13)18(23)24)15(16(21)19-25)11-12-7-3-2-4-8-12/h2-4,7-8,13-15,25H,5-6,9-11H2,1H3,(H,19,21)(H,23,24)/t13-,14+,15?/m0/s1
InChIKeyPQICHCBLKCLEAG-SNTRVMSOSA-N
MW348.40 g/mol
LogP1.45
Rot. Bonds6

About cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 22842791) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID22842791
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namecis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C(Cc1ccccc1)C(=O)NO
InChIInChI=1S/C18H24N2O5/c1-20(17(22)13-9-5-6-10-14(13)18(23)24)15(16(21)19-25)11-12-7-3-2-4-8-12/h2-4,7-8,13-15,25H,5-6,9-11H2,1H3,(H,19,21)(H,23,24)/t13-,14+,15?/m0/s1
InChIKeyPQICHCBLKCLEAG-SNTRVMSOSA-N
XLogP1.45
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(1-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43579997
(2S)-1-(benzenesulfonyl)-N-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]piperidine-2-carboxamide
CID 143174221
trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 46930368
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563
(2S)-2-[(cyclopropylamino)-methylamino]-3-phenylpropanoic acid
CID 67532102
2-[(2-methoxyphenyl)methyl-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977987
(2S)-2-[methyl-[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125120952
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
2-[ethyl(phenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360944
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302
(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide
CID 25112289

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 22842791) is cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid is CN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C(Cc1ccccc1)C(=O)NO.
What is the InChIKey of cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PQICHCBLKCLEAG-SNTRVMSOSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-20(17(22)13-9-5-6-10-14(13)18(23)24)15(16(21)19-25)11-12-7-3-2-4-8-12/h2-4,7-8,13-15,25H,5-6,9-11H2,1H3,(H,19,21)(H,23,24)/t13-,14+,15?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22842791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).