5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate

C16H23NO4 — CID 7022309

IUPAC5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3/t13-/m0/s1
InChIKeyZPYJTCOXOJJCSH-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.18
Rot. Bonds6

About 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate (PubChem CID 7022309) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
PubChem CID7022309
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3/t13-/m0/s1
InChIKeyZPYJTCOXOJJCSH-ZDUSSCGKSA-N
XLogP2.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
1-O-benzyl 7-O-tert-butyl 2-aminoheptanedioate
CID 71052788
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 4-amino-5-oxooctanoate
CID 123170480
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
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate (CID 7022309) is 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate is CC(C)(C)OC(=O)[C@@H](N)CCC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate?
The InChIKey is ZPYJTCOXOJJCSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12/h4-8,13H,9-11,17H2,1-3H3/t13-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate?
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate has a molecular weight of 293.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 7022309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).