dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C12H21NO6 — CID 2734644

IUPACdimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1
InChIKeyQNSPKWUAZQIIGZ-QMMMGPOBSA-N
MW275.30 g/mol
LogP1.01
Rot. Bonds5

About dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 2734644) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID2734644
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Namedimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1
InChIKeyQNSPKWUAZQIIGZ-QMMMGPOBSA-N
XLogP1.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.01
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
(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
(4R)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
CID 7018746
(4S)-4-(((tert-butoxy)carbonyl)amino)-5-methoxy-5-oxopentanoic acid
CID 7018754

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 2734644) is dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QNSPKWUAZQIIGZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21NO6/c1-12(2,3)19-11(16)13-8(10(15)18-5)6-7-9(14)17-4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 275.30 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 2734644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).