benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride

C14H22ClNO3 — CID 172732914

IUPACbenzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
SMILESCCCN[C@@H](CCO)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-2-9-15-13(8-10-16)14(17)18-11-12-6-4-3-5-7-12;/h3-7,13,15-16H,2,8-11H2,1H3;1H/t13-;/m0./s1
InChIKeyIAQAQTSXFKKFNZ-ZOWNYOTGSA-N
MW287.79 g/mol
LogP1.90
Rot. Bonds8

About benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride

benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride (PubChem CID 172732914) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
PubChem CID172732914
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Namebenzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
SMILESCCCN[C@@H](CCO)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-2-9-15-13(8-10-16)14(17)18-11-12-6-4-3-5-7-12;/h3-7,13,15-16H,2,8-11H2,1H3;1H/t13-;/m0./s1
InChIKeyIAQAQTSXFKKFNZ-ZOWNYOTGSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
benzyl 2-(ethylamino)-4-(methylamino)butanoate
CID 138598569
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
CID 174963682
benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
ethyl carbonochloridate;4-hydroxy-2-(propylamino)butanoic acid;3-phenylpropan-1-ol
CID 174956567
(2S)-4-hydroxy-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
CID 166706316
benzyl (2S)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 18639965
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride?
The IUPAC name of benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride (CID 172732914) is benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride is CCCN[C@@H](CCO)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride?
The InChIKey is IAQAQTSXFKKFNZ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-2-9-15-13(8-10-16)14(17)18-11-12-6-4-3-5-7-12;/h3-7,13,15-16H,2,8-11H2,1H3;1H/t13-;/m0./s1.
What are the key properties of benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride?
benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride is sourced from PubChem (CID 172732914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).