1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

C22H33N3O4 — CID 66831554

IUPAC1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(C(=O)O)(C(NC(=O)C(C)N)(C(N)=O)c2ccccc2)C1
InChIInChI=1S/C22H33N3O4/c1-13(2)17-11-10-14(3)12-21(17,20(28)29)22(19(24)27,25-18(26)15(4)23)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12,23H2,1-4H3,(H2,24,27)(H,25,26)(H,28,29)
InChIKeyJYBSXQYWOJQKAM-UHFFFAOYSA-N
MW403.52 g/mol
LogP1.99
Rot. Bonds7

About 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid

1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 66831554) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID66831554
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(C)C)C(C(=O)O)(C(NC(=O)C(C)N)(C(N)=O)c2ccccc2)C1
InChIInChI=1S/C22H33N3O4/c1-13(2)17-11-10-14(3)12-21(17,20(28)29)22(19(24)27,25-18(26)15(4)23)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12,23H2,1-4H3,(H2,24,27)(H,25,26)(H,28,29)
InChIKeyJYBSXQYWOJQKAM-UHFFFAOYSA-N
XLogP1.99
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid (CID 66831554) is 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is CC1CCC(C(C)C)C(C(=O)O)(C(NC(=O)C(C)N)(C(N)=O)c2ccccc2)C1.
What is the InChIKey of 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is JYBSXQYWOJQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-13(2)17-11-10-14(3)12-21(17,20(28)29)22(19(24)27,25-18(26)15(4)23)16-8-6-5-7-9-16/h5-9,13-15,17H,10-12,23H2,1-4H3,(H2,24,27)(H,25,26)(H,28,29).
What are the key properties of 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid?
1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 403.52 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(2-aminopropanoylamino)-2-oxo-1-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 66831554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).