2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid

C17H27NO3 — CID 2882015

IUPAC2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O
InChIInChI=1S/C17H27NO3/c1-11(12(19)20)18-13(21)17-8-14(2)5-15(3,9-17)7-16(4,6-14)10-17/h11H,5-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyNLPKFDZRZJUYRM-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.96
Rot. Bonds3

About 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid

2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid (PubChem CID 2882015) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid
PubChem CID2882015
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O
InChIInChI=1S/C17H27NO3/c1-11(12(19)20)18-13(21)17-8-14(2)5-15(3,9-17)7-16(4,6-14)10-17/h11H,5-10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyNLPKFDZRZJUYRM-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-Adamantylcarbonyl)amino]propanoic acid
CID 2456580
2-[2-(Adamantan-1-yl)acetamido]acetic acid
CID 975120
Methyl 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]acetate
CID 2944994
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
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
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]glycine
CID 2961177
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
DL-Aspartic acid, N-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)-
CID 64618
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-carboxy-ethyldisulfanyl}-propionic acid
CID 12114810

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid (CID 2882015) is 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid is CC(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid?
The InChIKey is NLPKFDZRZJUYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11(12(19)20)18-13(21)17-8-14(2)5-15(3,9-17)7-16(4,6-14)10-17/h11H,5-10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid?
2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5,7-trimethyladamantane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 2882015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).