3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid

C12H16N2O3 — CID 96594786

IUPAC3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid
SMILESCc1cc(C)cc(N(CCC(=O)O)C(N)=O)c1
InChIInChI=1S/C12H16N2O3/c1-8-5-9(2)7-10(6-8)14(12(13)17)4-3-11(15)16/h5-7H,3-4H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeySYMDOMCYUGVPJS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.66
Rot. Bonds4

About 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid

3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid (PubChem CID 96594786) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid
PubChem CID96594786
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid
SMILESCc1cc(C)cc(N(CCC(=O)O)C(N)=O)c1
InChIInChI=1S/C12H16N2O3/c1-8-5-9(2)7-10(6-8)14(12(13)17)4-3-11(15)16/h5-7H,3-4H2,1-2H3,(H2,13,17)(H,15,16)
InChIKeySYMDOMCYUGVPJS-UHFFFAOYSA-N
XLogP1.66
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3,5-dimethyl-N-(2-methylpropanoyl)anilino]propanoic acid
CID 28764889
3-[3,5-dimethyl-N-(oxolane-2-carbonyl)anilino]propanoic acid
CID 82321438
3-(N-(2-aminoacetyl)-4-methylanilino)propanoic acid
CID 61161445
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
3-[carbamoyl-(5-methyl-1H-pyrazol-4-yl)amino]propanoic acid
CID 96613290
3-(N-[(2-amino-2-oxoethyl)-methylcarbamoyl]-4-methylanilino)propanoic acid
CID 61199181
(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid
CID 70540596
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
1-(3-methylphenyl)-1-pentylurea
CID 3032149
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-[N-(2-aminobutanoyl)-4-methylanilino]propanoic acid
CID 61162035

Frequently Asked Questions

What is the IUPAC name of 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid?
The IUPAC name of 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid (CID 96594786) is 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid is Cc1cc(C)cc(N(CCC(=O)O)C(N)=O)c1.
What is the InChIKey of 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid?
The InChIKey is SYMDOMCYUGVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-5-9(2)7-10(6-8)14(12(13)17)4-3-11(15)16/h5-7H,3-4H2,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid?
3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-carbamoyl-3,5-dimethylanilino)propanoic acid is sourced from PubChem (CID 96594786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).