2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid

C14H29NO2 — CID 122128173

IUPAC2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H29NO2/c1-10(2)7-12(13(16)17)9-15-11(3)8-14(4,5)6/h10-12,15H,7-9H2,1-6H3,(H,16,17)
InChIKeyLBHCAYPXVVRXHH-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.15
Rot. Bonds7

About 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid

2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid (PubChem CID 122128173) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid
PubChem CID122128173
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H29NO2/c1-10(2)7-12(13(16)17)9-15-11(3)8-14(4,5)6/h10-12,15H,7-9H2,1-6H3,(H,16,17)
InChIKeyLBHCAYPXVVRXHH-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(hex-5-en-2-ylamino)methyl]-4-methylpentanoic acid
CID 122127883
4-methyl-2-[(2,2,4-trimethylpentanoylamino)methyl]pentanoic acid
CID 120688025
2-[[(2-amino-4-methylpentanoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475476
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]pentanoic acid
CID 83143719
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122127944
4,4-dimethyl-1-(4-methylpentan-2-ylamino)pentan-2-ol
CID 115721181
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
CID 122127985
4,4-dimethyl-N-(2,3,3-trimethylbutyl)pentan-2-amine
CID 89116357
2-[[(3-methoxy-3-methylbutanoyl)amino]methyl]-4-methylpentanoic acid
CID 103019000
(2S)-2-amino-4,4-dimethylpentanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 18635634

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid (CID 122128173) is 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid is CC(C)CC(CNC(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid?
The InChIKey is LBHCAYPXVVRXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-10(2)7-12(13(16)17)9-15-11(3)8-14(4,5)6/h10-12,15H,7-9H2,1-6H3,(H,16,17).
What are the key properties of 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid?
2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid has a molecular weight of 243.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylpentan-2-ylamino)methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122128173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).