5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C15H27NO6 — CID 10381124

IUPAC5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-14(2,3)21-11(17)9-8-10(12(18)20-7)16-13(19)22-15(4,5)6/h10H,8-9H2,1-7H3,(H,16,19)/t10-/m0/s1
InChIKeyQJMOKJOSDZAYSQ-JTQLQIEISA-N
MW317.38 g/mol
LogP2.17
Rot. Bonds5

About 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 10381124) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID10381124
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO6/c1-14(2,3)21-11(17)9-8-10(12(18)20-7)16-13(19)22-15(4,5)6/h10H,8-9H2,1-7H3,(H,16,19)/t10-/m0/s1
InChIKeyQJMOKJOSDZAYSQ-JTQLQIEISA-N
XLogP2.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 2724758
2-{[(Tert-butoxy)carbonyl]amino}pentanedioic acid
CID 433622
(S)-2-((tert-butoxycarbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018756
Methyl (S)-2,5-dioxooxazolidine-4-propionate
CID 102666
Dimethyl N-(tert-Butoxycarbonyl)-L-glutamate
CID 2734644
(2S)-5-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993432
Boc-D-Glu-OMe
CID 7018752
(2R)-2-{[(tert-butoxy)carbonyl]amino}pentanedioic acid
CID 7019046
N-(tert-Butoxycarbonyl)-L-leucine methyl ester
CID 10879384
dimethyl N-boc-(s)-alaninyl-(s)-glutamate
CID 44522618
(4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 6993444
5-Cyclohexyl hydrogen N-((1,1-dimethylethoxy)carbonyl)-L-glutamate
CID 7017890

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 10381124) is 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QJMOKJOSDZAYSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)21-11(17)9-8-10(12(18)20-7)16-13(19)22-15(4,5)6/h10H,8-9H2,1-7H3,(H,16,19)/t10-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 317.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 10381124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).