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

C14H25NO6 — CID 75487896

IUPAC1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)20-11(17)9(8-10(16)19-7)15-12(18)21-14(4,5)6/h9H,8H2,1-7H3,(H,15,18)/t9-/m1/s1
InChIKeyVQBQQLCEXJJCSY-SECBINFHSA-N
MW303.36 g/mol
LogP1.78
Rot. Bonds4

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

1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 75487896) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID75487896
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-13(2,3)20-11(17)9(8-10(16)19-7)15-12(18)21-14(4,5)6/h9H,8H2,1-7H3,(H,15,18)/t9-/m1/s1
InChIKeyVQBQQLCEXJJCSY-SECBINFHSA-N
XLogP1.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.78
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-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium
CID 59932739

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 75487896) is 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is COC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is VQBQQLCEXJJCSY-SECBINFHSA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)20-11(17)9(8-10(16)19-7)15-12(18)21-14(4,5)6/h9H,8H2,1-7H3,(H,15,18)/t9-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 303.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 75487896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).