benzyl 4-amino-3-methylpentanoate

C13H19NO2 — CID 174893438

IUPACbenzyl 4-amino-3-methylpentanoate
SMILESCC(N)C(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(11(2)14)8-13(15)16-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9,14H2,1-2H3
InChIKeyGVYSIELWRWPRHX-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.10
Rot. Bonds5

About benzyl 4-amino-3-methylpentanoate

benzyl 4-amino-3-methylpentanoate (PubChem CID 174893438) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is benzyl 4-amino-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl 4-amino-3-methylpentanoate
PubChem CID174893438
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebenzyl 4-amino-3-methylpentanoate
SMILESCC(N)C(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-10(11(2)14)8-13(15)16-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9,14H2,1-2H3
InChIKeyGVYSIELWRWPRHX-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3S)-3-aminopentanoate
CID 89472657
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (2S)-2-aminopropanoate
CID 726858
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (3S)-3-hydroxypentanoate
CID 131888436

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-methylpentanoate?
The IUPAC name of benzyl 4-amino-3-methylpentanoate (CID 174893438) is benzyl 4-amino-3-methylpentanoate.
What is the SMILES notation for benzyl 4-amino-3-methylpentanoate?
The canonical SMILES for benzyl 4-amino-3-methylpentanoate is CC(N)C(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-amino-3-methylpentanoate?
The InChIKey is GVYSIELWRWPRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(11(2)14)8-13(15)16-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9,14H2,1-2H3.
What are the key properties of benzyl 4-amino-3-methylpentanoate?
benzyl 4-amino-3-methylpentanoate has a molecular weight of 221.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-methylpentanoate is sourced from PubChem (CID 174893438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).