1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride

C16H24ClNO4 — CID 118797500

IUPAC1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)CCC(N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-16(2,3)21-14(18)10-9-13(17)15(19)20-11-12-7-5-4-6-8-12;/h4-8,13H,9-11,17H2,1-3H3;1H
InChIKeyPZCDXXIAXZLMQY-UHFFFAOYSA-N
MW329.82 g/mol
LogP2.60
Rot. Bonds6

About 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride

1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride (PubChem CID 118797500) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
PubChem CID118797500
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)CCC(N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/c1-16(2,3)21-14(18)10-9-13(17)15(19)20-11-12-7-5-4-6-8-12;/h4-8,13H,9-11,17H2,1-3H3;1H
InChIKeyPZCDXXIAXZLMQY-UHFFFAOYSA-N
XLogP2.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
2-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-3-phenylmethoxycarbonylheptanoic acid
CID 174442636
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
2,3-diamino-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-phenylmethoxycarbonylhexanoic acid
CID 174424737
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride (CID 118797500) is 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride is CC(C)(C)OC(=O)CCC(N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride?
The InChIKey is PZCDXXIAXZLMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4.ClH/c1-16(2,3)21-14(18)10-9-13(17)15(19)20-11-12-7-5-4-6-8-12;/h4-8,13H,9-11,17H2,1-3H3;1H.
What are the key properties of 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride?
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride has a molecular weight of 329.82 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride is sourced from PubChem (CID 118797500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).