diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C14H24N2O7 — CID 86661710

IUPACdiethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)C[C@@](NC(=O)OC(C)(C)C)(C(N)=O)C(=O)OCC
InChIInChI=1S/C14H24N2O7/c1-6-21-9(17)8-14(10(15)18,11(19)22-7-2)16-12(20)23-13(3,4)5/h6-8H2,1-5H3,(H2,15,18)(H,16,20)/t14-/m1/s1
InChIKeyGDCZUSVPIXDNDQ-CQSZACIVSA-N
MW332.35 g/mol
LogP0.25
Rot. Bonds7

About diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 86661710) has the molecular formula C14H24N2O7 and a molecular weight of 332.35 g/mol. Its IUPAC name is diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID86661710
Molecular FormulaC14H24N2O7
Molecular Weight332.35 g/mol
Exact Mass332.16
IUPAC Namediethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCCOC(=O)C[C@@](NC(=O)OC(C)(C)C)(C(N)=O)C(=O)OCC
InChIInChI=1S/C14H24N2O7/c1-6-21-9(17)8-14(10(15)18,11(19)22-7-2)16-12(20)23-13(3,4)5/h6-8H2,1-5H3,(H2,15,18)(H,16,20)/t14-/m1/s1
InChIKeyGDCZUSVPIXDNDQ-CQSZACIVSA-N
XLogP0.25
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681
ethyl (2R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10857788
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 71907535
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
diethyl 2-[(3-iodophenyl)methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 67189170
tert-butyl N-(1-amino-2-methylpropan-2-yl)carbamate;hydrochloride
CID 45072479
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 86661710) is diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CCOC(=O)C[C@@](NC(=O)OC(C)(C)C)(C(N)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is GDCZUSVPIXDNDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24N2O7/c1-6-21-9(17)8-14(10(15)18,11(19)22-7-2)16-12(20)23-13(3,4)5/h6-8H2,1-5H3,(H2,15,18)(H,16,20)/t14-/m1/s1.
What are the key properties of diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 332.35 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 86661710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).