2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid

C12H13BrN2O5 — CID 63644952

IUPAC2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCc1ccccc1Br
InChIInChI=1S/C12H13BrN2O5/c13-9-4-2-1-3-8(9)5-14-12(20)15(6-10(16)17)7-11(18)19/h1-4H,5-7H2,(H,14,20)(H,16,17)(H,18,19)
InChIKeyFONXEQUMVRAMBQ-UHFFFAOYSA-N
MW345.15 g/mol
LogP1.13
Rot. Bonds6

About 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid

2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid (PubChem CID 63644952) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
PubChem CID63644952
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCc1ccccc1Br
InChIInChI=1S/C12H13BrN2O5/c13-9-4-2-1-3-8(9)5-14-12(20)15(6-10(16)17)7-11(18)19/h1-4H,5-7H2,(H,14,20)(H,16,17)(H,18,19)
InChIKeyFONXEQUMVRAMBQ-UHFFFAOYSA-N
XLogP1.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
2-[(2-bromophenyl)methylcarbamoyl-tert-butylamino]acetic acid
CID 79257084
2-[(2-bromophenyl)methylcarbamoyl-cyclopentylamino]acetic acid
CID 61414112
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
2-[ethyl-[(2-methylphenyl)methylcarbamoyl]amino]acetic acid
CID 61205004
2-[(2-methylphenyl)methylcarbamoyl-propylamino]acetic acid
CID 54978487
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
N-[(2-bromophenyl)methyl]-2-hydroxyacetamide
CID 115139901
2-[(2-bromobenzoyl)-(carboxymethyl)amino]acetic acid
CID 63649912
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
2-[(2-chlorophenyl)methylcarbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655962

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid (CID 63644952) is 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)NCc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid?
The InChIKey is FONXEQUMVRAMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c13-9-4-2-1-3-8(9)5-14-12(20)15(6-10(16)17)7-11(18)19/h1-4H,5-7H2,(H,14,20)(H,16,17)(H,18,19).
What are the key properties of 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid?
2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid has a molecular weight of 345.15 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 63644952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).