dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C13H21NO7 — CID 11449523

IUPACdimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14(8-15)9(11(17)20-5)6-7-10(16)19-4/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyLKJJTNXZZFFQEL-VIFPVBQESA-N
MW303.31 g/mol
LogP0.87
Rot. Bonds6

About dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 11449523) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID11449523
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Namedimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14(8-15)9(11(17)20-5)6-7-10(16)19-4/h8-9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyLKJJTNXZZFFQEL-VIFPVBQESA-N
XLogP0.87
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl N-(tert-Butoxycarbonyl)-L-glutamate
CID 2734644
methyl (2S)-2-{bis[(tert-butoxy)carbonyl]amino}-5-oxopentanoate
CID 10980878
tert-Butyl 1,3-di(methoxycarbonyl)propylcarbamate
CID 12180112
Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
(S)-tert-butyl 2-(bis(tert-butoxycarbonyl)amino)-5-oxopentanoate
CID 10905171
t-Butyloxycarbonyl (boc)-glutamic acid
CID 87547785
N(Boc2)Glu-OtBu
CID 10621191
tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 101064258
cis-1-tert-Butyl 2,4-diethyl azetidine-1,2,4-tricarboxylate
CID 127255801
N-butyloxycarbonyl(boc)-l-glutamic acid
CID 129722281
dimethyl (2S)-2-(dimethylamino)pentanedioate
CID 12021026
(S)-5-tert-Butyl 1-methyl 2-((tert-butoxycarbonyl)amino)pentanedioate
CID 10381124

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 11449523) is dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is COC(=O)CC[C@@H](C(=O)OC)N(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is LKJJTNXZZFFQEL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14(8-15)9(11(17)20-5)6-7-10(16)19-4/h8-9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 303.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[formyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 11449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).