(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H15N3O4 — CID 55169651

IUPAC(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CCC#N
InChIInChI=1S/C11H15N3O4/c1-7(8(2)10(16)17)9(15)13-11(18)14(3)6-4-5-12/h4,6H2,1-3H3,(H,16,17)(H,13,15,18)/b8-7-
InChIKeyOFQZLXXKOUUZSL-FPLPWBNLSA-N
MW253.26 g/mol
LogP0.49
Rot. Bonds4

About (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55169651) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55169651
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CCC#N
InChIInChI=1S/C11H15N3O4/c1-7(8(2)10(16)17)9(15)13-11(18)14(3)6-4-5-12/h4,6H2,1-3H3,(H,16,17)(H,13,15,18)/b8-7-
InChIKeyOFQZLXXKOUUZSL-FPLPWBNLSA-N
XLogP0.49
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.49
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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Related Compounds

4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168318
2-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-oxoethoxy]acetic acid
CID 61328470
(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55256557
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62710183
2-[[2-[[2-cyanoethyl(methyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61184711
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821162
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 61184178
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845
7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
CID 61183836
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55169651) is (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CCC#N.
What is the InChIKey of (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OFQZLXXKOUUZSL-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(8(2)10(16)17)9(15)13-11(18)14(3)6-4-5-12/h4,6H2,1-3H3,(H,16,17)(H,13,15,18)/b8-7-.
What are the key properties of (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).