3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid

C14H19BrN2O3 — CID 61192110

IUPAC3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H19BrN2O3/c1-4-17(6-5-12(18)19)14(20)16-13-9(2)7-11(15)8-10(13)3/h7-8H,4-6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyISFBMRQHPVQAKS-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.39
Rot. Bonds5

About 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid

3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid (PubChem CID 61192110) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
PubChem CID61192110
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1c(C)cc(Br)cc1C
InChIInChI=1S/C14H19BrN2O3/c1-4-17(6-5-12(18)19)14(20)16-13-9(2)7-11(15)8-10(13)3/h7-8H,4-6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyISFBMRQHPVQAKS-UHFFFAOYSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]propanoic acid
CID 61183576
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
CID 61192108
3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
2-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 61183574
3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 81289269
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
CID 61190821
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl-ethylamino]propanoic acid
CID 61202435
2-[carboxymethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 63644567
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853366

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid (CID 61192110) is 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1c(C)cc(Br)cc1C.
What is the InChIKey of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is ISFBMRQHPVQAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-17(6-5-12(18)19)14(20)16-13-9(2)7-11(15)8-10(13)3/h7-8H,4-6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid?
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 61192110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).