2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid

C16H26N2O3 — CID 61182192

IUPAC2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H26N2O3/c1-9(14(19)20)17-15(21)18-10(2)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,3-8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyOHKPOOFNOPMFPO-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.36
Rot. Bonds4

About 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid

2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid (PubChem CID 61182192) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
PubChem CID61182192
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C16H26N2O3/c1-9(14(19)20)17-15(21)18-10(2)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,3-8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyOHKPOOFNOPMFPO-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
N-[(1R)-1-(1-adamantyl)ethyl]adamantane-1-carboxamide
CID 7065184
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
N-[1-(1-adamantyl)ethyl]-2-methoxypropanamide
CID 47300282
1-(1-adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-[1-(1-adamantyl)ethyl]-3-[(E)-3-methylbut-1-enyl]urea
CID 108910942
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585
N-[(1S)-1-(1-adamantyl)ethyl]-2,2-dichloropropanamide
CID 7741613
(1R)-N-[(1S)-1-(1-adamantyl)ethyl]-2,2-dichlorocyclopropane-1-carboxamide
CID 7929494
2-(1-adamantyl)-N-[(1R)-1-(1-adamantyl)ethyl]acetamide
CID 7322047
1-[(1S)-1-(1-adamantyl)ethyl]-3-butylurea
CID 7068856

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid (CID 61182192) is 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is OHKPOOFNOPMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-9(14(19)20)17-15(21)18-10(2)16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,3-8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid?
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 294.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 61182192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).