2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C14H18BrNO4 — CID 59825102

IUPAC2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(4)11(12(17)18)9-6-5-7-10(15)8-9/h5-8,11H,1-4H3,(H,17,18)
InChIKeyTWELWDKSZSYNPN-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.44
Rot. Bonds3

About 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 59825102) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID59825102
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(4)11(12(17)18)9-6-5-7-10(15)8-9/h5-8,11H,1-4H3,(H,17,18)
InChIKeyTWELWDKSZSYNPN-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175090057
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
CID 46900208
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822603
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
3-(3-bromophenyl)-3-methyl-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]butanoic acid
CID 163600264
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
2-(4-bromo-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetic acid
CID 103714189
2-(3-bromophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63688329
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid
CID 158823741
2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273863

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 59825102) is 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CN(C(=O)OC(C)(C)C)C(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is TWELWDKSZSYNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16(4)11(12(17)18)9-6-5-7-10(15)8-9/h5-8,11H,1-4H3,(H,17,18).
What are the key properties of 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 59825102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).