[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride

C21H28ClNO3 — CID 162311461

IUPAC[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCC(C)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-15(2)20(25-18-12-8-5-9-13-18)16(3)24-21(23)19(22)14-17-10-6-4-7-11-17;/h4-13,15-16,19-20H,14,22H2,1-3H3;1H/t16-,19-,20+;/m0./s1
InChIKeyQLFGXTDEJILPQW-OLBLCMNKSA-N
MW377.91 g/mol
LogP4.01
Rot. Bonds8

About [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride

[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 162311461) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID162311461
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCC(C)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-15(2)20(25-18-12-8-5-9-13-18)16(3)24-21(23)19(22)14-17-10-6-4-7-11-17;/h4-13,15-16,19-20H,14,22H2,1-3H3;1H/t16-,19-,20+;/m0./s1
InChIKeyQLFGXTDEJILPQW-OLBLCMNKSA-N
XLogP4.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride with MolForge

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Related Compounds

4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
[(3S)-3-phenoxy-1-phenylbutan-2-yl] (2S)-2-aminopropanoate
CID 121462545
2-hydroxypropanoyl 2-amino-3-phenylpropaneperoxoate;hydrochloride
CID 141457481
4-O-tert-butyl 1-O-[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 161325187
[(2S)-1-oxo-1-phosphanyloxypropan-2-yl] (2S)-2-amino-3-phenylpropanoate
CID 130211088
dichloromethyl (2S)-2-amino-3-phenylpropanoate
CID 174842836
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
(2S,5S)-2,5-diamino-6-methyl-1-phenylheptane-3,4-dione
CID 57124775
[(3R)-3-phenoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 25054341

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 162311461) is [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride is CC(C)[C@@H](Oc1ccccc1)[C@H](C)OC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is QLFGXTDEJILPQW-OLBLCMNKSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-15(2)20(25-18-12-8-5-9-13-18)16(3)24-21(23)19(22)14-17-10-6-4-7-11-17;/h4-13,15-16,19-20H,14,22H2,1-3H3;1H/t16-,19-,20+;/m0./s1.
What are the key properties of [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride?
[(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-methyl-3-phenoxypentan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 162311461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).