[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate

C10H16N2O4 — CID 98475365

IUPAC[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
SMILESCCC[C@@H](C)OC(=O)/C=C\C(=O)NC(N)=O
InChIInChI=1S/C10H16N2O4/c1-3-4-7(2)16-9(14)6-5-8(13)12-10(11)15/h5-7H,3-4H2,1-2H3,(H3,11,12,13,15)/b6-5-/t7-/m1/s1
InChIKeyOJICOJKTKJTQAD-KXTMECRCSA-N
MW228.25 g/mol
LogP0.47
Rot. Bonds5

About [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate

[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate (PubChem CID 98475365) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
PubChem CID98475365
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate
SMILESCCC[C@@H](C)OC(=O)/C=C\C(=O)NC(N)=O
InChIInChI=1S/C10H16N2O4/c1-3-4-7(2)16-9(14)6-5-8(13)12-10(11)15/h5-7H,3-4H2,1-2H3,(H3,11,12,13,15)/b6-5-/t7-/m1/s1
InChIKeyOJICOJKTKJTQAD-KXTMECRCSA-N
XLogP0.47
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate?
The IUPAC name of [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate (CID 98475365) is [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate.
What is the SMILES notation for [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate?
The canonical SMILES for [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate is CCC[C@@H](C)OC(=O)/C=C\C(=O)NC(N)=O.
What is the InChIKey of [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate?
The InChIKey is OJICOJKTKJTQAD-KXTMECRCSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-4-7(2)16-9(14)6-5-8(13)12-10(11)15/h5-7H,3-4H2,1-2H3,(H3,11,12,13,15)/b6-5-/t7-/m1/s1.
What are the key properties of [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate?
[(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate has a molecular weight of 228.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-pentan-2-yl] (Z)-4-(carbamoylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 98475365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).