3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid

C13H19N3O3 — CID 62670467

IUPAC3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(12(17)18)8-14-13(19)15-10-4-6-11(7-5-10)16(2)3/h4-7,9H,8H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySBSFHPNMJCQGMA-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.59
Rot. Bonds5

About 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid

3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 62670467) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
PubChem CID62670467
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCC(CNC(=O)Nc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(12(17)18)8-14-13(19)15-10-4-6-11(7-5-10)16(2)3/h4-7,9H,8H2,1-3H3,(H,17,18)(H2,14,15,19)
InChIKeySBSFHPNMJCQGMA-UHFFFAOYSA-N
XLogP1.59
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(diethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 63180167
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]propanoic acid
CID 78967872
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
3-[(3-fluoro-4-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668647
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
N-[2-[[4-(dimethylamino)phenyl]carbamoylamino]ethyl]acetamide
CID 47192652
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(dimethylamino)phenyl]acetamide
CID 110407251
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-[4-(dimethylamino)phenyl]urea
CID 111452567
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid (CID 62670467) is 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid is CC(CNC(=O)Nc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is SBSFHPNMJCQGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(12(17)18)8-14-13(19)15-10-4-6-11(7-5-10)16(2)3/h4-7,9H,8H2,1-3H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid?
3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62670467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).