2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid

C15H21BrN2O3 — CID 79263968

IUPAC2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)18(10-13(19)20)14(21)17(4)9-11-6-5-7-12(16)8-11/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKeyXLGKYCYECISHSV-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.19
Rot. Bonds4

About 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid

2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid (PubChem CID 79263968) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
PubChem CID79263968
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid
SMILESCN(Cc1cccc(Br)c1)C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)18(10-13(19)20)14(21)17(4)9-11-6-5-7-12(16)8-11/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKeyXLGKYCYECISHSV-UHFFFAOYSA-N
XLogP3.19
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid
CID 61416607
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
2-amino-N-[(3-bromophenyl)methyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79804996
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61040689
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
CID 79896324
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
2-bromo-N-[(3-bromophenyl)methyl]-N-methylfuran-3-carboxamide
CID 106852279
N-[(3-bromophenyl)methyl]-2-(4-hydroxyphenyl)-N-methylacetamide
CID 61416728
3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
CID 61041127

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid?
The IUPAC name of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid (CID 79263968) is 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid?
The canonical SMILES for 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid is CN(Cc1cccc(Br)c1)C(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid?
The InChIKey is XLGKYCYECISHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)18(10-13(19)20)14(21)17(4)9-11-6-5-7-12(16)8-11/h5-8H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid?
2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid has a molecular weight of 357.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)methyl-methylcarbamoyl]-tert-butylamino]acetic acid is sourced from PubChem (CID 79263968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).