1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C12H21NO6 — CID 171364156

IUPAC1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-6-18-10(15)8(7-9(14)17-5)13-11(16)19-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m1/s1
InChIKeyWDFDFPUEVKJPMQ-MRVPVSSYSA-N
MW275.30 g/mol
LogP1.01
Rot. Bonds5

About 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 171364156) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID171364156
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO6/c1-6-18-10(15)8(7-9(14)17-5)13-11(16)19-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m1/s1
InChIKeyWDFDFPUEVKJPMQ-MRVPVSSYSA-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

1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122217658
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 171364156) is 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CCOC(=O)[C@@H](CC(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is WDFDFPUEVKJPMQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-6-18-10(15)8(7-9(14)17-5)13-11(16)19-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16)/t8-/m1/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate 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 1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 171364156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).