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

C16H24ClNO4 — CID 56777356

IUPAC5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/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;1H/t13-;/m0./s1
InChIKeyTWBZXIOAVCJDKR-ZOWNYOTGSA-N
MW329.82 g/mol
LogP2.60
Rot. Bonds6

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

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride (PubChem CID 56777356) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride
PubChem CID56777356
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride
SMILESCC(C)(C)OC(=O)[C@@H](N)CCC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C16H23NO4.ClH/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;1H/t13-;/m0./s1
InChIKeyTWBZXIOAVCJDKR-ZOWNYOTGSA-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

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CID 7010515
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CID 199613
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CID 295483
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CID 83589
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CID 3255276
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CID 726857
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CID 6950584
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CID 107472
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CID 153708
CID 153708
CID 437645
CID 437645
CID 6994624
CID 6994624

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride (CID 56777356) is 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride is CC(C)(C)OC(=O)[C@@H](N)CCC(=O)OCc1ccccc1.Cl.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride?
The InChIKey is TWBZXIOAVCJDKR-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H23NO4.ClH/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;1H/t13-;/m0./s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride?
5-O-benzyl 1-O-tert-butyl (2S)-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 5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate;hydrochloride is sourced from PubChem (CID 56777356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).