benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate

C17H27NO3 — CID 106175564

IUPACbenzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate
SMILESCCC(C)(CCO)NCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H27NO3/c1-4-17(3,10-11-19)18-12-14(2)16(20)21-13-15-8-6-5-7-9-15/h5-9,14,18-19H,4,10-13H2,1-3H3
InChIKeyNCWVCFMKKKAEQH-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.51
Rot. Bonds9

About benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate

benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate (PubChem CID 106175564) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate
PubChem CID106175564
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namebenzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate
SMILESCCC(C)(CCO)NCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H27NO3/c1-4-17(3,10-11-19)18-12-14(2)16(20)21-13-15-8-6-5-7-9-15/h5-9,14,18-19H,4,10-13H2,1-3H3
InChIKeyNCWVCFMKKKAEQH-UHFFFAOYSA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-hydroxy-3-phenylmethoxypropyl)amino]-3-methylpentan-1-ol
CID 106175193
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
2-amino-N-(1-hydroxy-3-methylpentan-3-yl)-3-phenylpropanamide
CID 106176498
benzyl 2-methyl-3-(sulfamoylamino)propanoate
CID 174669521
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
benzyl (2R)-3-[(2-aminoacetyl)amino]-2-methylpropanoate
CID 22876656
benzyl 3-(2,2-difluoroethylamino)-2-methylpropanoate
CID 106484104
benzyl 3-(2-iodoanilino)-2-methylpropanoate
CID 106483912
benzyl 2-methyl-3-(prop-2-ynylamino)propanoate
CID 106483863
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl N-[1-(tert-butylamino)-3-oxobutan-2-yl]carbamate
CID 71120050

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate?
The IUPAC name of benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate (CID 106175564) is benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate is CCC(C)(CCO)NCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate?
The InChIKey is NCWVCFMKKKAEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-17(3,10-11-19)18-12-14(2)16(20)21-13-15-8-6-5-7-9-15/h5-9,14,18-19H,4,10-13H2,1-3H3.
What are the key properties of benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate?
benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate has a molecular weight of 293.41 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1-hydroxy-3-methylpentan-3-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 106175564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).