4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid

C20H33N3O4 — CID 119204442

IUPAC4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33N3O4/c1-19(2,5-3-17(25)26)22-16(24)4-6-21-18(27)23-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,3-12H2,1-2H3,(H,22,24)(H,25,26)(H2,21,23,27)
InChIKeyZEVQVFQIFFEFKW-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.40
Rot. Bonds8

About 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid

4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid (PubChem CID 119204442) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
PubChem CID119204442
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H33N3O4/c1-19(2,5-3-17(25)26)22-16(24)4-6-21-18(27)23-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,3-12H2,1-2H3,(H,22,24)(H,25,26)(H2,21,23,27)
InChIKeyZEVQVFQIFFEFKW-UHFFFAOYSA-N
XLogP2.40
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid (CID 119204442) is 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid?
The InChIKey is ZEVQVFQIFFEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-19(2,5-3-17(25)26)22-16(24)4-6-21-18(27)23-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,3-12H2,1-2H3,(H,22,24)(H,25,26)(H2,21,23,27).
What are the key properties of 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid?
4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid has a molecular weight of 379.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantylcarbamoylamino)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119204442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).