benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride

C13H20ClNO3 — CID 166437645

IUPACbenzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-9(2)12(15)11(14)13(16)17-8-10-6-4-3-5-7-10;/h3-7,9,11-12,15H,8,14H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKeyJSHUCEYDJZLLTM-FXMYHANSSA-N
MW273.76 g/mol
LogP1.50
Rot. Bonds5

About benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride

benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride (PubChem CID 166437645) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride
PubChem CID166437645
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Namebenzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride
SMILESCC(C)[C@H](O)[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-9(2)12(15)11(14)13(16)17-8-10-6-4-3-5-7-10;/h3-7,9,11-12,15H,8,14H2,1-2H3;1H/t11-,12-;/m0./s1
InChIKeyJSHUCEYDJZLLTM-FXMYHANSSA-N
XLogP1.50
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(betaR)-beta-Hydroxy-L-phenylalanine
CID 73562
O-benzyl-L-serine
CID 78457
DL-Phenylserine
CID 94134
3-Amino-4-Oxybenzyl-2-Butanone
CID 5289348
(2S,3R)-2-amino-3-(benzyloxy)butanoic acid
CID 6951054
D-Alanine, phenylmethyl ester
CID 726857
benzyl (2S)-2-amino-3-methylbutanoate
CID 6950584
O-Benzyl-D-serine
CID 112114
Benzyl L-alaninate hydrochloride
CID 437645
(4S)-4-amino-5-benzyloxy-5-oxo-pentanoic acid
CID 7009632
H-Ser(Bzl)-Ome,hcL
CID 44630138
rel-(betaS)-beta-Hydroxy-D-phenylalanine
CID 111178

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride?
The IUPAC name of benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride (CID 166437645) is benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride.
What is the SMILES notation for benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride?
The canonical SMILES for benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride is CC(C)[C@H](O)[C@H](N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride?
The InChIKey is JSHUCEYDJZLLTM-FXMYHANSSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-9(2)12(15)11(14)13(16)17-8-10-6-4-3-5-7-10;/h3-7,9,11-12,15H,8,14H2,1-2H3;1H/t11-,12-;/m0./s1.
What are the key properties of benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride?
benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-amino-3-hydroxy-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 166437645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).