benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate

C17H27NO3 — CID 67506981

IUPACbenzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate
SMILESC[C@H](NCCCOC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H27NO3/c1-14(18-11-8-12-21-17(2,3)4)16(19)20-13-15-9-6-5-7-10-15/h5-7,9-10,14,18H,8,11-13H2,1-4H3/t14-/m0/s1
InChIKeyLGKFMZKNIGRSAS-AWEZNQCLSA-N
MW293.41 g/mol
LogP2.91
Rot. Bonds8

About benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate

benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate (PubChem CID 67506981) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate
PubChem CID67506981
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namebenzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate
SMILESC[C@H](NCCCOC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H27NO3/c1-14(18-11-8-12-21-17(2,3)4)16(19)20-13-15-9-6-5-7-10-15/h5-7,9-10,14,18H,8,11-13H2,1-4H3/t14-/m0/s1
InChIKeyLGKFMZKNIGRSAS-AWEZNQCLSA-N
XLogP2.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl 2-methyl-3-[(1-oxo-1-phenylmethoxypropan-2-yl)amino]butanoate
CID 67291810
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
CID 67506291
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
benzyl (2S)-2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoyl]amino]propanoate
CID 69333311
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
CID 123365033
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate
CID 123334290
(2S)-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175431943
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate?
The IUPAC name of benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate (CID 67506981) is benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate?
The canonical SMILES for benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate is C[C@H](NCCCOC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate?
The InChIKey is LGKFMZKNIGRSAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27NO3/c1-14(18-11-8-12-21-17(2,3)4)16(19)20-13-15-9-6-5-7-10-15/h5-7,9-10,14,18H,8,11-13H2,1-4H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate?
benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate has a molecular weight of 293.41 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-[(2-methylpropan-2-yl)oxy]propylamino]propanoate is sourced from PubChem (CID 67506981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).