2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H20BrNO4 — CID 156757857

IUPAC2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeySQUBOYNYBZABGR-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.22
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 156757857) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID156757857
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeySQUBOYNYBZABGR-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
tert-butyl N-[(2S)-3-(2-bromophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 155017707
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(3-methylsulfanylphenyl)propanoic acid
CID 170899853
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
CID 67084816
2-[3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 165494210

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 156757857) is 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCC(Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is SQUBOYNYBZABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 156757857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).