4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid

C17H27NO2 — CID 122127944

IUPAC4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
SMILESCc1ccccc1CC(C)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C17H27NO2/c1-12(2)9-16(17(19)20)11-18-14(4)10-15-8-6-5-7-13(15)3/h5-8,12,14,16,18H,9-11H2,1-4H3,(H,19,20)
InChIKeyMTJRHKOZUXQPDI-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.26
Rot. Bonds8

About 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid

4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid (PubChem CID 122127944) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
PubChem CID122127944
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid
SMILESCc1ccccc1CC(C)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C17H27NO2/c1-12(2)9-16(17(19)20)11-18-14(4)10-15-8-6-5-7-13(15)3/h5-8,12,14,16,18H,9-11H2,1-4H3,(H,19,20)
InChIKeyMTJRHKOZUXQPDI-UHFFFAOYSA-N
XLogP3.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-[[1-(2-nitrophenyl)propan-2-ylamino]methyl]pentanoic acid
CID 122128168
N-methyl-2-[1-(2-methylphenyl)propan-2-ylamino]acetamide
CID 115706820
(2S)-1-(2-methylphenyl)-N-[(2S)-2-[(S)-methylsulfinyl]propyl]propan-2-amine
CID 97108128
2-(hydroxymethyl)-3-(2-methylphenyl)propanoic acid
CID 22418915
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
N-[1-(2-methylphenyl)propan-2-yl]acetamide
CID 541803
2-amino-N-[1-(2-methylphenyl)propan-2-yl]-2-phenylpropanamide
CID 120589583
(2R)-2-[(2-methylphenyl)methyl]-3-[[(2R)-2-methylsulfonylpropanoyl]amino]propanoic acid
CID 97324622
4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
CID 119252905
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-benzyl-4-methylpentanoic acid
CID 15416243

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid (CID 122127944) is 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid is Cc1ccccc1CC(C)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid?
The InChIKey is MTJRHKOZUXQPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)9-16(17(19)20)11-18-14(4)10-15-8-6-5-7-13(15)3/h5-8,12,14,16,18H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid?
4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-(2-methylphenyl)propan-2-ylamino]methyl]pentanoic acid is sourced from PubChem (CID 122127944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).