2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid

C25H38N2O6 — CID 23560256

IUPAC2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)OC(=O)C1CC1C(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C25H38N2O6/c1-16(2)11-12-27(24(32)26-25(3,4)5)15-20(28)21(13-17-9-7-6-8-10-17)33-23(31)19-14-18(19)22(29)30/h6-10,16,18-21,28H,11-15H2,1-5H3,(H,26,32)(H,29,30)
InChIKeyFUNNNLATSCHIPU-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.08
Rot. Bonds11

About 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid

2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 23560256) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
PubChem CID23560256
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
SMILESCC(C)CCN(CC(O)C(Cc1ccccc1)OC(=O)C1CC1C(=O)O)C(=O)NC(C)(C)C
InChIInChI=1S/C25H38N2O6/c1-16(2)11-12-27(24(32)26-25(3,4)5)15-20(28)21(13-17-9-7-6-8-10-17)33-23(31)19-14-18(19)22(29)30/h6-10,16,18-21,28H,11-15H2,1-5H3,(H,26,32)(H,29,30)
InChIKeyFUNNNLATSCHIPU-UHFFFAOYSA-N
XLogP3.08
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid (CID 23560256) is 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid is CC(C)CCN(CC(O)C(Cc1ccccc1)OC(=O)C1CC1C(=O)O)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is FUNNNLATSCHIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-16(2)11-12-27(24(32)26-25(3,4)5)15-20(28)21(13-17-9-7-6-8-10-17)33-23(31)19-14-18(19)22(29)30/h6-10,16,18-21,28H,11-15H2,1-5H3,(H,26,32)(H,29,30).
What are the key properties of 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid?
2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 462.59 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 23560256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).