3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid

C17H29NO2 — CID 60834732

IUPAC3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-12(2)18(4-3-16(19)20)11-17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15H,3-11H2,1-2H3,(H,19,20)
InChIKeyFTHCPNNYNZHVDS-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.39
Rot. Bonds6

About 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid

3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid (PubChem CID 60834732) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid
PubChem CID60834732
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29NO2/c1-12(2)18(4-3-16(19)20)11-17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15H,3-11H2,1-2H3,(H,19,20)
InChIKeyFTHCPNNYNZHVDS-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-Adamantyl(methyl)amino]propanoic acid
CID 21557068
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3-[Acetyl(1-adamantyl)amino]propanoic acid
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1-(2-Adamantyl)azetidine-3-carboxylic acid
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3-[1-Adamantylmethyl(formyl)amino]propanoic acid
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CID 23009214
1-[1-(1-Adamantyl)ethyl]aziridine-2-carboxylic acid
CID 23009536
3-[1-(1-Adamantyl)ethylamino]propanoic acid
CID 43084555
3-[1-(1-Adamantyl)ethylamino]butanoic acid
CID 43536584
3-[1-(1-Adamantyl)ethylamino]-2-methylpropanoic acid
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2-[1-Adamantylmethyl(propan-2-yl)amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid (CID 60834732) is 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid?
The InChIKey is FTHCPNNYNZHVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12(2)18(4-3-16(19)20)11-17-8-13-5-14(9-17)7-15(6-13)10-17/h12-15H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid?
3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid has a molecular weight of 279.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-adamantylmethyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60834732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).