2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C14H19BrN2O3 — CID 62820062

IUPAC2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1cc(Br)ccc1C)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-5-17(14(3,4)12(18)19)13(20)16-11-8-10(15)7-6-9(11)2/h6-8H,5H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyNDQVHCIPZLDRGW-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.47
Rot. Bonds4

About 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62820062) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62820062
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1cc(Br)ccc1C)C(C)(C)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-5-17(14(3,4)12(18)19)13(20)16-11-8-10(15)7-6-9(11)2/h6-8H,5H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyNDQVHCIPZLDRGW-UHFFFAOYSA-N
XLogP3.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82802624
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
2-[ethyl-[(4-fluoro-2-methoxyphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62822555
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
3-amino-N-(5-bromo-2-methylphenyl)-2,2-dimethylpropanamide
CID 115426300
2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817848
2-[(2-amino-4-bromobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 79721598
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894507

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62820062) is 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)Nc1cc(Br)ccc1C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is NDQVHCIPZLDRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-5-17(14(3,4)12(18)19)13(20)16-11-8-10(15)7-6-9(11)2/h6-8H,5H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).