2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride

C15H24ClNO2 — CID 162311017

IUPAC2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride
SMILESCCC(C)(C)OC(=O)[C@@H](N)CCc1ccccc1.Cl
InChIInChI=1S/C15H23NO2.ClH/c1-4-15(2,3)18-14(17)13(16)11-10-12-8-6-5-7-9-12;/h5-9,13H,4,10-11,16H2,1-3H3;1H/t13-;/m0./s1
InChIKeyKXWPDTDMSHEELB-ZOWNYOTGSA-N
MW285.81 g/mol
LogP3.10
Rot. Bonds6

About 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride

2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride (PubChem CID 162311017) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Name2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride
PubChem CID162311017
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Name2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride
SMILESCCC(C)(C)OC(=O)[C@@H](N)CCc1ccccc1.Cl
InChIInChI=1S/C15H23NO2.ClH/c1-4-15(2,3)18-14(17)13(16)11-10-12-8-6-5-7-9-12;/h5-9,13H,4,10-11,16H2,1-3H3;1H/t13-;/m0./s1
InChIKeyKXWPDTDMSHEELB-ZOWNYOTGSA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylpentan-3-yl (2S)-2-amino-4-phenylbutanoate
CID 67623648
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
3-amino-5-phenylpentan-2-one;propane
CID 143988472
(2S)-2-amino-1-(2-methylbutan-2-yloxy)-4-phenylbutan-1-ol
CID 126708131
tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
The IUPAC name of 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride (CID 162311017) is 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride.
What is the SMILES notation for 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
The canonical SMILES for 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride is CCC(C)(C)OC(=O)[C@@H](N)CCc1ccccc1.Cl.
What is the InChIKey of 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
The InChIKey is KXWPDTDMSHEELB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23NO2.ClH/c1-4-15(2,3)18-14(17)13(16)11-10-12-8-6-5-7-9-12;/h5-9,13H,4,10-11,16H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride?
2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride has a molecular weight of 285.81 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (2S)-2-amino-4-phenylbutanoate;hydrochloride is sourced from PubChem (CID 162311017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).