benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride

C13H18ClNO3 — CID 174448804

IUPACbenzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
SMILESCC(CC(=O)OCc1ccccc1)C(=O)CN.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-10(12(15)8-14)7-13(16)17-9-11-5-3-2-4-6-11;/h2-6,10H,7-9,14H2,1H3;1H
InChIKeyNPIWANAHFVNBIM-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.71
Rot. Bonds6

About benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride

benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride (PubChem CID 174448804) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
PubChem CID174448804
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namebenzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride
SMILESCC(CC(=O)OCc1ccccc1)C(=O)CN.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-10(12(15)8-14)7-13(16)17-9-11-5-3-2-4-6-11;/h2-6,10H,7-9,14H2,1H3;1H
InChIKeyNPIWANAHFVNBIM-UHFFFAOYSA-N
XLogP1.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-aminoacetate;hydrochloride
CID 11701227
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-aminoacetate
CID 122130027
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl propanoate;hydrochloride
CID 140986165
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride?
The IUPAC name of benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride (CID 174448804) is benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride.
What is the SMILES notation for benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride?
The canonical SMILES for benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride is CC(CC(=O)OCc1ccccc1)C(=O)CN.Cl.
What is the InChIKey of benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride?
The InChIKey is NPIWANAHFVNBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-10(12(15)8-14)7-13(16)17-9-11-5-3-2-4-6-11;/h2-6,10H,7-9,14H2,1H3;1H.
What are the key properties of benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride?
benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-3-methyl-4-oxopentanoate;hydrochloride is sourced from PubChem (CID 174448804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).