3-(adamantane-1-carbonylamino)propanoic acid

C14H21NO3 — CID 2456580

IUPAC3-(adamantane-1-carbonylamino)propanoic acid
SMILESO=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
InChIKeyUARMCZINRRNOQP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.79
Rot. Bonds4

About 3-(adamantane-1-carbonylamino)propanoic acid

3-(adamantane-1-carbonylamino)propanoic acid (PubChem CID 2456580) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)propanoic acid
PubChem CID2456580
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(adamantane-1-carbonylamino)propanoic acid
SMILESO=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
InChIKeyUARMCZINRRNOQP-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(Adamantan-1-yl)acetamido]acetic acid
CID 975120
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
{3-[1-(Acetylamino)ethyl]-1-adamantyl}acetic acid
CID 2941853
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]glycine
CID 2961177
DL-Aspartic acid, N-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)-
CID 64618
3-[(Acetylamino)methyl]adamantane-1-carboxylic acid
CID 3240988
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
2-(1-adamantyl)-N-(4-hydroxybutyl)acetamide
CID 106843602
N-butyladamantane-1-carboxamide
CID 585486

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)propanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)propanoic acid (CID 2456580) is 3-(adamantane-1-carbonylamino)propanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)propanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)propanoic acid is O=C(O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(adamantane-1-carbonylamino)propanoic acid?
The InChIKey is UARMCZINRRNOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17).
What are the key properties of 3-(adamantane-1-carbonylamino)propanoic acid?
3-(adamantane-1-carbonylamino)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)propanoic acid is sourced from PubChem (CID 2456580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).