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

C12H15BrN2O3 — CID 61205603

IUPAC2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C12H15BrN2O3/c1-3-15(7-11(16)17)12(18)14-10-6-9(13)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyQKDCHTXPZGTGBR-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.70
Rot. Bonds4

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

2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid (PubChem CID 61205603) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
PubChem CID61205603
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(=O)Nc1cc(Br)ccc1C
InChIInChI=1S/C12H15BrN2O3/c1-3-15(7-11(16)17)12(18)14-10-6-9(13)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyQKDCHTXPZGTGBR-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
CID 61192108
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62820062
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61449996
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl-ethylamino]acetic acid
CID 107791910
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
3-(5-bromo-2-methoxyphenyl)-1,1-diethylurea
CID 60562444
3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 81289269
2-[ethyl-[(4-methoxy-2-methylphenyl)carbamoyl]amino]acetic acid
CID 55129490
2-[ethyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]acetic acid
CID 62809193
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid (CID 61205603) is 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid is CCN(CC(=O)O)C(=O)Nc1cc(Br)ccc1C.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid?
The InChIKey is QKDCHTXPZGTGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-15(7-11(16)17)12(18)14-10-6-9(13)5-4-8(10)2/h4-6H,3,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid?
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid has a molecular weight of 315.17 g/mol, XLogP of 2.70, 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]acetic acid is sourced from PubChem (CID 61205603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).