(2-methylphenyl)methyl 2-amino-4-methylpentanoate

C14H21NO2 — CID 112510029

IUPAC(2-methylphenyl)methyl 2-amino-4-methylpentanoate
SMILESCc1ccccc1COC(=O)C(N)CC(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)8-13(15)14(16)17-9-12-7-5-4-6-11(12)3/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyJFOBBHXGWAQSTQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.41
Rot. Bonds5

About (2-methylphenyl)methyl 2-amino-4-methylpentanoate

(2-methylphenyl)methyl 2-amino-4-methylpentanoate (PubChem CID 112510029) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (2-methylphenyl)methyl 2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 2-amino-4-methylpentanoate
PubChem CID112510029
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(2-methylphenyl)methyl 2-amino-4-methylpentanoate
SMILESCc1ccccc1COC(=O)C(N)CC(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)8-13(15)14(16)17-9-12-7-5-4-6-11(12)3/h4-7,10,13H,8-9,15H2,1-3H3
InChIKeyJFOBBHXGWAQSTQ-UHFFFAOYSA-N
XLogP2.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2S)-2-amino-4-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 22691003
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide
CID 22691032
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
(2S)-2-amino-4-methyl-N-(2-methylphenyl)pentanamide;hydrochloride
CID 119670479
(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 94275984
ethane;(2-methylphenyl)methyl acetate
CID 143177732
bis[(2-methylphenyl)methyl] pentanedioate
CID 91703351
(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
CID 112510164
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 2-amino-4-methylpentanoate?
The IUPAC name of (2-methylphenyl)methyl 2-amino-4-methylpentanoate (CID 112510029) is (2-methylphenyl)methyl 2-amino-4-methylpentanoate.
What is the SMILES notation for (2-methylphenyl)methyl 2-amino-4-methylpentanoate?
The canonical SMILES for (2-methylphenyl)methyl 2-amino-4-methylpentanoate is Cc1ccccc1COC(=O)C(N)CC(C)C.
What is the InChIKey of (2-methylphenyl)methyl 2-amino-4-methylpentanoate?
The InChIKey is JFOBBHXGWAQSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)8-13(15)14(16)17-9-12-7-5-4-6-11(12)3/h4-7,10,13H,8-9,15H2,1-3H3.
What are the key properties of (2-methylphenyl)methyl 2-amino-4-methylpentanoate?
(2-methylphenyl)methyl 2-amino-4-methylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 112510029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).