N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid

C22H34N2O4 — CID 71352551

IUPACN-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=CN[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H23N.C10H11NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h11-13H,1-10H2;1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t;9-/m.0/s1
InChIKeyUSCUTVRCRUIOPX-NPULLEENSA-N
MW390.52 g/mol
LogP3.38
Rot. Bonds7

About N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid

N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 71352551) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound NameN-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
PubChem CID71352551
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC NameN-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
SMILESC1CCC(NC2CCCCC2)CC1.O=CN[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H23N.C10H11NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h11-13H,1-10H2;1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t;9-/m.0/s1
InChIKeyUSCUTVRCRUIOPX-NPULLEENSA-N
XLogP3.38
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
(2R)-2-(cyclobutylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104904500
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
(2S)-2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 28958417
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
cis-(1S,2R)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40729381
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-3-(4-hydroxyphenyl)-2-(oxane-2-carbonylamino)propanoic acid
CID 62213856
N-cyclohexylcyclohexanamine;(2S)-2-(ethenoxycarbonylamino)-3-phenylpropanoic acid
CID 21140054
(2S)-2-(cyclooctylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 119074984
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836

Frequently Asked Questions

What is the IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid (CID 71352551) is N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid is C1CCC(NC2CCCCC2)CC1.O=CN[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is USCUTVRCRUIOPX-NPULLEENSA-N. The full InChI is InChI=1S/C12H23N.C10H11NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h11-13H,1-10H2;1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t;9-/m.0/s1.
What are the key properties of N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid?
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 390.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 71352551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).