1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate

C14H25NO6 — CID 122423644

IUPAC1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
SMILESCC(C)(C)OC(=O)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)20-11(17)9(15)7-8-10(16)19-12(18)21-14(4,5)6/h9H,7-8,15H2,1-6H3/t9-/m0/s1
InChIKeyMSHLLKSTDPRFHF-VIFPVBQESA-N
MW303.36 g/mol
LogP1.91
Rot. Bonds4

About 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate

1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate (PubChem CID 122423644) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
PubChem CID122423644
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
SMILESCC(C)(C)OC(=O)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)20-11(17)9(15)7-8-10(16)19-12(18)21-14(4,5)6/h9H,7-8,15H2,1-6H3/t9-/m0/s1
InChIKeyMSHLLKSTDPRFHF-VIFPVBQESA-N
XLogP1.91
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
CID 91125306
tert-butyl (2S)-2-amino-4-chlorobutanoate
CID 174394130
tert-butyl (4R)-4-aminopentanoate
CID 58781983
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-aminopentanedioate
CID 87686493
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate (CID 122423644) is 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate is CC(C)(C)OC(=O)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate?
The InChIKey is MSHLLKSTDPRFHF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)20-11(17)9(15)7-8-10(16)19-12(18)21-14(4,5)6/h9H,7-8,15H2,1-6H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate?
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate has a molecular weight of 303.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate is sourced from PubChem (CID 122423644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).