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

C14H21N3O4 — CID 76992252

IUPAC4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N(CCC#N)CC(C)C
InChIInChI=1S/C14H21N3O4/c1-9(2)8-17(7-5-6-15)14(21)16-12(18)10(3)11(4)13(19)20/h9H,5,7-8H2,1-4H3,(H,19,20)(H,16,18,21)
InChIKeyMCHRCWWFCAFMOV-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.52
Rot. Bonds6

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

4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992252) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992252
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N(CCC#N)CC(C)C
InChIInChI=1S/C14H21N3O4/c1-9(2)8-17(7-5-6-15)14(21)16-12(18)10(3)11(4)13(19)20/h9H,5,7-8H2,1-4H3,(H,19,20)(H,16,18,21)
InChIKeyMCHRCWWFCAFMOV-UHFFFAOYSA-N
XLogP1.52
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.52
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
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 114007394
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62711229
(Z)-4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168318
5-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pentanamide
CID 60948839
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
CID 81070027
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992252) is 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)N(CCC#N)CC(C)C.
What is the InChIKey of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is MCHRCWWFCAFMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)8-17(7-5-6-15)14(21)16-12(18)10(3)11(4)13(19)20/h9H,5,7-8H2,1-4H3,(H,19,20)(H,16,18,21).
What are the key properties of 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).