2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid

C18H18BrNO4 — CID 172808051

IUPAC2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-13(17(21)22)20(11-15-9-5-6-10-16(15)19)18(23)24-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyRUAJJYMSLRSDTF-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.06
Rot. Bonds6

About 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid

2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid (PubChem CID 172808051) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
PubChem CID172808051
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18BrNO4/c1-13(17(21)22)20(11-15-9-5-6-10-16(15)19)18(23)24-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)
InChIKeyRUAJJYMSLRSDTF-UHFFFAOYSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid
CID 70094016
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 10741394
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638488
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
benzyl 2-amino-3-(2-bromophenyl)propanoate
CID 23133270
2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
CID 70041413
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid (CID 172808051) is 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Br)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid?
The InChIKey is RUAJJYMSLRSDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-13(17(21)22)20(11-15-9-5-6-10-16(15)19)18(23)24-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid?
2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid has a molecular weight of 392.25 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid is sourced from PubChem (CID 172808051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).