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

C18H23N3O4 — CID 122077697

IUPAC3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
SMILESC=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C18H23N3O4/c1-4-11-21(12-5-2)17(24)14-6-8-15(9-7-14)19-18(25)20(3)13-10-16(22)23/h4-9H,1-2,10-13H2,3H3,(H,19,25)(H,22,23)
InChIKeyOGUTUZJGLOEJGM-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.44
Rot. Bonds9

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

3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122077697) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122077697
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
SMILESC=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C18H23N3O4/c1-4-11-21(12-5-2)17(24)14-6-8-15(9-7-14)19-18(25)20(3)13-10-16(22)23/h4-9H,1-2,10-13H2,3H3,(H,19,25)(H,22,23)
InChIKeyOGUTUZJGLOEJGM-UHFFFAOYSA-N
XLogP2.44
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.44
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]-2-methylpropanoic acid
CID 122077702
4-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 47493098
3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122084799
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
4-(carbamoylamino)-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115776053
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-bis(prop-2-enyl)benzamide
CID 119739183
4-acetyl-N,N-bis(prop-2-enyl)benzamide
CID 67089080
3-(dimethylcarbamoylamino)-N,N-bis(prop-2-enyl)benzamide
CID 56794238
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
2-[[4-(dimethylamino)benzoyl]-prop-2-enylamino]acetic acid
CID 79264539
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid (CID 122077697) is 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid is C=CCN(CC=C)C(=O)c1ccc(NC(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is OGUTUZJGLOEJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-11-21(12-5-2)17(24)14-6-8-15(9-7-14)19-18(25)20(3)13-10-16(22)23/h4-9H,1-2,10-13H2,3H3,(H,19,25)(H,22,23).
What are the key properties of 3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid?
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.44, 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]propanoic acid is sourced from PubChem (CID 122077697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).