benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride

C13H20ClNO2 — CID 14074460

IUPACbenzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;/h4-8,10,12H,3,9,14H2,1-2H3;1H/t10?,12-;/m0./s1
InChIKeyKGVGWRRIIMXOQH-RLVDVTLISA-N
MW257.76 g/mol
LogP2.53
Rot. Bonds5

About benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride

benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride (PubChem CID 14074460) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
PubChem CID14074460
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Namebenzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCCC(C)[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;/h4-8,10,12H,3,9,14H2,1-2H3;1H/t10?,12-;/m0./s1
InChIKeyKGVGWRRIIMXOQH-RLVDVTLISA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
(4-chlorophenyl)methyl (2S)-2-amino-3-methylpentanoate
CID 65127089
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride (CID 14074460) is benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride is CCC(C)[C@H](N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride?
The InChIKey is KGVGWRRIIMXOQH-RLVDVTLISA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;/h4-8,10,12H,3,9,14H2,1-2H3;1H/t10?,12-;/m0./s1.
What are the key properties of benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride?
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 14074460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).