2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride

C15H23ClN2O4 — CID 129218181

IUPAC2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC[NH3+].[Cl-]
InChIInChI=1S/C15H22N2O4.ClH/c1-11(2)13(14(18)20-9-8-16)17-15(19)21-10-12-6-4-3-5-7-12;/h3-7,11,13H,8-10,16H2,1-2H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyZILIVZXUBCKCLA-ZOWNYOTGSA-N
MW330.81 g/mol
LogP-2.27
Rot. Bonds7

About 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride

2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride (PubChem CID 129218181) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride.

Molecular Properties

Compound Name2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
PubChem CID129218181
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Name2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC[NH3+].[Cl-]
InChIInChI=1S/C15H22N2O4.ClH/c1-11(2)13(14(18)20-9-8-16)17-15(19)21-10-12-6-4-3-5-7-12;/h3-7,11,13H,8-10,16H2,1-2H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyZILIVZXUBCKCLA-ZOWNYOTGSA-N
XLogP-2.27
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 5-2.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(3-carboxyoxy-3-chloropropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 23387519
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2,3,4,5,6-pentachlorophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22790965
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride?
The IUPAC name of 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride (CID 129218181) is 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride.
What is the SMILES notation for 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride?
The canonical SMILES for 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC[NH3+].[Cl-].
What is the InChIKey of 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride?
The InChIKey is ZILIVZXUBCKCLA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22N2O4.ClH/c1-11(2)13(14(18)20-9-8-16)17-15(19)21-10-12-6-4-3-5-7-12;/h3-7,11,13H,8-10,16H2,1-2H3,(H,17,19);1H/t13-;/m0./s1.
What are the key properties of 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride?
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride has a molecular weight of 330.81 g/mol, XLogP of -2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride is sourced from PubChem (CID 129218181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).