ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate

C17H31N3O5 — CID 177268561

IUPACditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate
SMILESC/N=C/N(C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-16(2,3)24-13(21)10-9-12(14(22)25-17(4,5)6)19-15(23)20(8)11-18-7/h11-12H,9-10H2,1-8H3,(H,19,23)/b18-11+/t12-/m1/s1
InChIKeyLDOXDGGBDFXZDD-MBNTZHJCSA-N
MW357.45 g/mol
LogP2.12
Rot. Bonds6

About ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate

ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate (PubChem CID 177268561) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate
PubChem CID177268561
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nameditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate
SMILESC/N=C/N(C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O5/c1-16(2,3)24-13(21)10-9-12(14(22)25-17(4,5)6)19-15(23)20(8)11-18-7/h11-12H,9-10H2,1-8H3,(H,19,23)/b18-11+/t12-/m1/s1
InChIKeyLDOXDGGBDFXZDD-MBNTZHJCSA-N
XLogP2.12
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
ditert-butyl 2-[[3-[(2-azidoacetyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 122617262
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 11244915
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]benzoic acid
CID 10884038
(2R)-5-[(2-methylpropan-2-yl)oxy]-2-[[methyl(propyl)carbamoyl]amino]-5-oxopentanoic acid
CID 106931728
tert-butyl 18-[[(2S)-5-(methylideneamino)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 156645997
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
CID 155093571
ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate?
The IUPAC name of ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate (CID 177268561) is ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate?
The canonical SMILES for ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate is C/N=C/N(C)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate?
The InChIKey is LDOXDGGBDFXZDD-MBNTZHJCSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-16(2,3)24-13(21)10-9-12(14(22)25-17(4,5)6)19-15(23)20(8)11-18-7/h11-12H,9-10H2,1-8H3,(H,19,23)/b18-11+/t12-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate?
ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate has a molecular weight of 357.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-[[methyl(methyliminomethyl)carbamoyl]amino]pentanedioate is sourced from PubChem (CID 177268561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).