2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid

C13H19N3O3 — CID 64583264

IUPAC2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
SMILESCC(=O)NC(CNc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(17)15-12(13(18)19)8-14-10-4-6-11(7-5-10)16(2)3/h4-7,12,14H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNFDYJVXRPANYRQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.75
Rot. Bonds6

About 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid

2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid (PubChem CID 64583264) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
PubChem CID64583264
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid
SMILESCC(=O)NC(CNc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(17)15-12(13(18)19)8-14-10-4-6-11(7-5-10)16(2)3/h4-7,12,14H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNFDYJVXRPANYRQ-UHFFFAOYSA-N
XLogP0.75
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
2-acetamido-3-(3-chloroanilino)propanoic acid
CID 64581658
(2S)-1-[4-(dimethylamino)anilino]propan-2-ol
CID 93345471
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
3-[4-(diethylamino)anilino]-2-methylpropanoic acid
CID 63179842
2-acetamido-3-[4-(2,3-dihydroxypropylamino)phenyl]propanoic acid
CID 168596174
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
CID 67532341
(2R)-2-[[4-(dimethylamino)phenyl]carbamoylamino]pentanoic acid
CID 107566268
3-[[4-(dimethylamino)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 62670467
3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
CID 104643991
2-[4-(dimethylamino)anilino]-N-(3-methylbutan-2-yl)acetamide
CID 60685378

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid (CID 64583264) is 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid is CC(=O)NC(CNc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid?
The InChIKey is NFDYJVXRPANYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(17)15-12(13(18)19)8-14-10-4-6-11(7-5-10)16(2)3/h4-7,12,14H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid?
2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(dimethylamino)anilino]propanoic acid is sourced from PubChem (CID 64583264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).