2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid

C12H14BrNO3 — CID 146503084

IUPAC2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid
SMILESC[C@H](c1ccccc1)N(CC(=O)O)C(=O)CBr
InChIInChI=1S/C12H14BrNO3/c1-9(10-5-3-2-4-6-10)14(8-12(16)17)11(15)7-13/h2-6,9H,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyBWNYMELDAFNDMA-SECBINFHSA-N
MW300.15 g/mol
LogP2.06
Rot. Bonds5

About 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid

2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid (PubChem CID 146503084) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid
PubChem CID146503084
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid
SMILESC[C@H](c1ccccc1)N(CC(=O)O)C(=O)CBr
InChIInChI=1S/C12H14BrNO3/c1-9(10-5-3-2-4-6-10)14(8-12(16)17)11(15)7-13/h2-6,9H,7-8H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyBWNYMELDAFNDMA-SECBINFHSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
N-(2-amino-2-oxoethyl)-2-(methylamino)-N-[(1R)-1-phenylethyl]acetamide
CID 119807877
N-hydroxy-N-(1-phenylethyl)propanamide
CID 73083140
2-[(2-hydroxy-2-phenylacetyl)-propan-2-ylamino]acetic acid
CID 60832237
2-[(3-amino-3-phenylpropanoyl)-propan-2-ylamino]acetic acid
CID 61160864
1-phenylethyl(propyl)carbamic acid
CID 57360234
2-[3-phenylpentanoyl(propan-2-yl)amino]acetic acid
CID 119198466
N-(3-methylbut-2-enyl)-N-[(1S)-1-phenylethyl]propanamide
CID 135041080
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
N-[[fluoro(dimethyl)silyl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 101234105
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
CID 15546984

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid?
The IUPAC name of 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid (CID 146503084) is 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid is C[C@H](c1ccccc1)N(CC(=O)O)C(=O)CBr.
What is the InChIKey of 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid?
The InChIKey is BWNYMELDAFNDMA-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-9(10-5-3-2-4-6-10)14(8-12(16)17)11(15)7-13/h2-6,9H,7-8H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid?
2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid has a molecular weight of 300.15 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid is sourced from PubChem (CID 146503084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).