3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid

C18H31NO2 — CID 60840684

IUPAC3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-13(2)19(5-3-17(20)21)6-4-18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,3-12H2,1-2H3,(H,20,21)
InChIKeyJDAPFXQNODQQBP-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.78
Rot. Bonds7

About 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid

3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 60840684) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid
PubChem CID60840684
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H31NO2/c1-13(2)19(5-3-17(20)21)6-4-18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,3-12H2,1-2H3,(H,20,21)
InChIKeyJDAPFXQNODQQBP-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid (CID 60840684) is 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is JDAPFXQNODQQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-13(2)19(5-3-17(20)21)6-4-18-10-14-7-15(11-18)9-16(8-14)12-18/h13-16H,3-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid?
3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 293.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).