3-(1-adamantylcarbamoylamino)butanoic acid

C15H24N2O3 — CID 23968433

IUPAC3-(1-adamantylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2O3/c1-9(2-13(18)19)16-14(20)17-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,2-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLGSRZEOXAWKQMI-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.12
Rot. Bonds4

About 3-(1-adamantylcarbamoylamino)butanoic acid

3-(1-adamantylcarbamoylamino)butanoic acid (PubChem CID 23968433) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(1-adamantylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(1-adamantylcarbamoylamino)butanoic acid
PubChem CID23968433
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-(1-adamantylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2O3/c1-9(2-13(18)19)16-14(20)17-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,2-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLGSRZEOXAWKQMI-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantyl)-3-butan-2-ylurea
CID 14149308
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
1-(1-adamantyl)-3-but-3-yn-2-ylurea
CID 114419040
(2R)-2-(1-adamantylcarbamoylamino)pentanoic acid
CID 107564760
1-(1-adamantyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 73348824
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
N-(1-adamantyl)-3-(ethylamino)butanamide
CID 62838414
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
1-(1-adamantyl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 7126735
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 22090292
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593878

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(1-adamantylcarbamoylamino)butanoic acid (CID 23968433) is 3-(1-adamantylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(1-adamantylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(1-adamantylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylcarbamoylamino)butanoic acid?
The InChIKey is LGSRZEOXAWKQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-9(2-13(18)19)16-14(20)17-15-6-10-3-11(7-15)5-12(4-10)8-15/h9-12H,2-8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(1-adamantylcarbamoylamino)butanoic acid?
3-(1-adamantylcarbamoylamino)butanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylcarbamoylamino)butanoic acid is sourced from PubChem (CID 23968433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).