3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

C19H25N3O4 — CID 122077702

IUPAC3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C19H25N3O4/c1-5-11-22(12-6-2)17(23)15-7-9-16(10-8-15)20-19(26)21(4)13-14(3)18(24)25/h5-10,14H,1-2,11-13H2,3-4H3,(H,20,26)(H,24,25)
InChIKeyPAXXZOWQUPQEKI-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.69
Rot. Bonds9

About 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122077702) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122077702
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1
InChIInChI=1S/C19H25N3O4/c1-5-11-22(12-6-2)17(23)15-7-9-16(10-8-15)20-19(26)21(4)13-14(3)18(24)25/h5-10,14H,1-2,11-13H2,3-4H3,(H,20,26)(H,24,25)
InChIKeyPAXXZOWQUPQEKI-UHFFFAOYSA-N
XLogP2.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
CID 122077697
2-methyl-3-[methyl-[[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]carbamoyl]amino]propanoic acid
CID 122076422
3-[(4-fluorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82324895
3-[(4-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325395
4-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 47493098
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 119739183
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
4-acetyl-N,N-bis(prop-2-enyl)benzamide
CID 67089080
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
3-(dimethylcarbamoylamino)-N,N-bis(prop-2-enyl)benzamide
CID 56794238

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122077702) is 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is C=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PAXXZOWQUPQEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-5-11-22(12-6-2)17(23)15-7-9-16(10-8-15)20-19(26)21(4)13-14(3)18(24)25/h5-10,14H,1-2,11-13H2,3-4H3,(H,20,26)(H,24,25).
What are the key properties of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122077702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).