2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid

C18H29NO3 — CID 119252787

IUPAC2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29NO3/c1-11(2)3-15(16(20)21)10-19-17(22)18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFDOFEJNPLWMUCU-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.07
Rot. Bonds6

About 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid

2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid (PubChem CID 119252787) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid
PubChem CID119252787
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C18H29NO3/c1-11(2)3-15(16(20)21)10-19-17(22)18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFDOFEJNPLWMUCU-UHFFFAOYSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
N-(3-bromo-2-methylpropyl)adamantane-1-carboxamide
CID 113275308
N-[2-(diethylamino)propyl]adamantane-1-carboxamide
CID 112502200
(2R)-2-[[[(1S)-2,2-difluoro-1-methylcyclopropanecarbonyl]amino]methyl]-4-methylpentanoic acid
CID 129469847
N-(2-hydroxy-4-methylpentyl)-3-methyladamantane-1-carboxamide
CID 107155296
N-(3-amino-3-hydroxyimino-2-methylpropyl)adamantane-1-carboxamide
CID 76952901
(2R)-2-(adamantane-1-carbonylamino)-4-methylpentanoate
CID 7128707
2-[[(2-cyclobutylacetyl)amino]methyl]-4-methylpentanoic acid
CID 103925732
(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid
CID 107833881
4-methyl-2-[[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]methyl]pentanoic acid
CID 102656356
N-(2-hydroxy-2,3-dimethylbutyl)adamantane-1-carboxamide
CID 111483676
(2S)-2-(adamantane-1-carbonylamino)butanoic acid
CID 7128727

Frequently Asked Questions

What is the IUPAC name of 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid (CID 119252787) is 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid?
The InChIKey is FDOFEJNPLWMUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-11(2)3-15(16(20)21)10-19-17(22)18-7-12-4-13(8-18)6-14(5-12)9-18/h11-15H,3-10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid?
2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid has a molecular weight of 307.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(adamantane-1-carbonylamino)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).