5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid

C24H38N2O4 — CID 70332646

IUPAC5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)CNC(=O)CCCC(=O)O)CCCCC2)c1
InChIInChI=1S/C24H38N2O4/c1-23(2,3)18-9-7-10-19(15-18)24(13-5-4-6-14-24)26-17-20(27)16-25-21(28)11-8-12-22(29)30/h7,9-10,15,20,26-27H,4-6,8,11-14,16-17H2,1-3H3,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyGFRBLEHFVVYSKT-FQEVSTJZSA-N
MW418.58 g/mol
LogP3.47
Rot. Bonds10

About 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid

5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid (PubChem CID 70332646) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
PubChem CID70332646
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1cccc(C2(NC[C@@H](O)CNC(=O)CCCC(=O)O)CCCCC2)c1
InChIInChI=1S/C24H38N2O4/c1-23(2,3)18-9-7-10-19(15-18)24(13-5-4-6-14-24)26-17-20(27)16-25-21(28)11-8-12-22(29)30/h7,9-10,15,20,26-27H,4-6,8,11-14,16-17H2,1-3H3,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyGFRBLEHFVVYSKT-FQEVSTJZSA-N
XLogP3.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid (CID 70332646) is 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid is CC(C)(C)c1cccc(C2(NC[C@@H](O)CNC(=O)CCCC(=O)O)CCCCC2)c1.
What is the InChIKey of 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid?
The InChIKey is GFRBLEHFVVYSKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-23(2,3)18-9-7-10-19(15-18)24(13-5-4-6-14-24)26-17-20(27)16-25-21(28)11-8-12-22(29)30/h7,9-10,15,20,26-27H,4-6,8,11-14,16-17H2,1-3H3,(H,25,28)(H,29,30)/t20-/m0/s1.
What are the key properties of 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid?
5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid has a molecular weight of 418.58 g/mol, XLogP of 3.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-3-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-2-hydroxypropyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70332646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).