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

C12H17N3O4 — CID 55168318

IUPAC(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CC(C)C#N
InChIInChI=1S/C12H17N3O4/c1-7(5-13)6-15(4)12(19)14-10(16)8(2)9(3)11(17)18/h7H,6H2,1-4H3,(H,17,18)(H,14,16,19)/b9-8-
InChIKeyQKUWRICZQZMWEY-HJWRWDBZSA-N
MW267.29 g/mol
LogP0.74
Rot. Bonds4

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

(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168318) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168318
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)CC(C)C#N
InChIInChI=1S/C12H17N3O4/c1-7(5-13)6-15(4)12(19)14-10(16)8(2)9(3)11(17)18/h7H,6H2,1-4H3,(H,17,18)(H,14,16,19)/b9-8-
InChIKeyQKUWRICZQZMWEY-HJWRWDBZSA-N
XLogP0.74
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.74
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

(Z)-4-[[2-cyanoethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169651
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
3-tert-butyl-1-(2-cyanopropyl)-1-methylurea
CID 60970717
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76992428
2-[[2-cyanopropyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 54990579
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955096
1-(2-cyanopropyl)-1,3,3-trimethylurea
CID 78969861
4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992205
4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
CID 114285761
cis-(1R,3S)-3-[[2-cyanopropyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319528
2-[[2-cyanopropyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 64815373

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168318) is (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[2-cyanopropyl(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)CC(C)C#N.
What is the InChIKey of (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is QKUWRICZQZMWEY-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(5-13)6-15(4)12(19)14-10(16)8(2)9(3)11(17)18/h7H,6H2,1-4H3,(H,17,18)(H,14,16,19)/b9-8-.
What are the key properties of (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 267.29 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).