(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid

C11H15N3O4 — CID 54996436

IUPAC(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)N(CCC#N)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H15N3O4/c1-8(2)14(7-3-6-12)11(18)13-9(15)4-5-10(16)17/h4-5,8H,3,7H2,1-2H3,(H,16,17)(H,13,15,18)/b5-4+
InChIKeyYTCSWJXMNAHYGL-SNAWJCMRSA-N
MW253.26 g/mol
LogP0.49
Rot. Bonds5

About (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 54996436) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID54996436
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C)N(CCC#N)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H15N3O4/c1-8(2)14(7-3-6-12)11(18)13-9(15)4-5-10(16)17/h4-5,8H,3,7H2,1-2H3,(H,16,17)(H,13,15,18)/b5-4+
InChIKeyYTCSWJXMNAHYGL-SNAWJCMRSA-N
XLogP0.49
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 54997021
(2R)-2-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976410
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007357
1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea
CID 54949286
N-(2-cyanoethyl)-N-propan-2-yl-2-sulfanylpropanamide
CID 107026385
2-[1-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]cyclopentyl]acetic acid
CID 64701080
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096
N-(2-cyanoethyl)-N-propan-2-yl-2-(prop-2-enylamino)acetamide
CID 79286034
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-propan-2-ylpropanamide
CID 62851812
3-[2-[[2-cyanoethyl(propan-2-yl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917938
N-(2-cyanoethyl)-4-(methylamino)-N-propan-2-ylbutanamide
CID 60841146
(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43273994

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 54996436) is (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is CC(C)N(CCC#N)C(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is YTCSWJXMNAHYGL-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-8(2)14(7-3-6-12)11(18)13-9(15)4-5-10(16)17/h4-5,8H,3,7H2,1-2H3,(H,16,17)(H,13,15,18)/b5-4+.
What are the key properties of (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 253.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54996436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).