carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium

C13H24N2O5Y-2 — CID 59932739

IUPACcarbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium
SMILESC[CH-]NC(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C.[CH3-].[Y]
InChIInChI=1S/C12H21N2O5.CH3.Y/c1-6-13-10(16)8(7-9(15)18-5)14-11(17)19-12(2,3)4;;/h6,8H,7H2,1-5H3,(H,13,16)(H,14,17);1H3;/q2*-1;
InChIKeyYASAXSSRGWCETE-UHFFFAOYSA-N
MW377.25 g/mol
LogP1.19
Rot. Bonds5

About carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium

carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium (PubChem CID 59932739) has the molecular formula C13H24N2O5Y-2 and a molecular weight of 377.25 g/mol. Its IUPAC name is carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium.

Molecular Properties

Compound Namecarbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium
PubChem CID59932739
Molecular FormulaC13H24N2O5Y-2
Molecular Weight377.25 g/mol
Exact Mass377.08
IUPAC Namecarbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium
SMILESC[CH-]NC(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C.[CH3-].[Y]
InChIInChI=1S/C12H21N2O5.CH3.Y/c1-6-13-10(16)8(7-9(15)18-5)14-11(17)19-12(2,3)4;;/h6,8H,7H2,1-5H3,(H,13,16)(H,14,17);1H3;/q2*-1;
InChIKeyYASAXSSRGWCETE-UHFFFAOYSA-N
XLogP1.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
methyl 5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-oxopentanoate
CID 10716793
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
CID 70113833
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
methyl 7-(methylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 23566999
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
methyl (3R)-9-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135013903
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
(3S)-4-(carboxymethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 15200226

Frequently Asked Questions

What is the IUPAC name of carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium?
The IUPAC name of carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium (CID 59932739) is carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium.
What is the SMILES notation for carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium?
The canonical SMILES for carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium is C[CH-]NC(=O)C(CC(=O)OC)NC(=O)OC(C)(C)C.[CH3-].[Y].
What is the InChIKey of carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium?
The InChIKey is YASAXSSRGWCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O5.CH3.Y/c1-6-13-10(16)8(7-9(15)18-5)14-11(17)19-12(2,3)4;;/h6,8H,7H2,1-5H3,(H,13,16)(H,14,17);1H3;/q2*-1;.
What are the key properties of carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium?
carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium has a molecular weight of 377.25 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium is sourced from PubChem (CID 59932739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).