2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid

C13H17BrN2O3 — CID 107627218

IUPAC2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
SMILESCc1c(Br)cccc1NC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H17BrN2O3/c1-8(2)16(7-12(17)18)13(19)15-11-6-4-5-10(14)9(11)3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyZRUWBGVOAZAZJI-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.08
Rot. Bonds4

About 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid

2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid (PubChem CID 107627218) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
PubChem CID107627218
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
SMILESCc1c(Br)cccc1NC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H17BrN2O3/c1-8(2)16(7-12(17)18)13(19)15-11-6-4-5-10(14)9(11)3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyZRUWBGVOAZAZJI-UHFFFAOYSA-N
XLogP3.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
2-[(2-bromo-5-chlorophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 81279694
2-[(3-bromo-2-methylphenyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 107627310
2-[(2,6-dibromo-4-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61185909
1-benzyl-3-(2-bromophenyl)-1-propan-2-ylurea
CID 108868724
N-(3-bromo-2-methylphenyl)-2-phenylpropanamide
CID 104917334
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
CID 107627437
N-(3-bromo-2-methylphenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119706176
2-[(2-chloro-6-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 66251389
N-(3-bromo-2-methylphenyl)-2-(propan-2-ylamino)acetamide
CID 107625152

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid (CID 107627218) is 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid is Cc1c(Br)cccc1NC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is ZRUWBGVOAZAZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)16(7-12(17)18)13(19)15-11-6-4-5-10(14)9(11)3/h4-6,8H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid?
2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 329.19 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 107627218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).