2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid

C16H21BrClNO4 — CID 103696836

IUPAC2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
SMILESCCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cc(Cl)ccc1Br
InChIInChI=1S/C16H21BrClNO4/c1-5-8-19(15(22)23-16(2,3)4)13(14(20)21)11-9-10(18)6-7-12(11)17/h6-7,9,13H,5,8H2,1-4H3,(H,20,21)
InChIKeyUMBIGGLTTIZAFP-UHFFFAOYSA-N
MW406.70 g/mol
LogP4.88
Rot. Bonds5

About 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid

2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid (PubChem CID 103696836) has the molecular formula C16H21BrClNO4 and a molecular weight of 406.70 g/mol. Its IUPAC name is 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
PubChem CID103696836
Molecular FormulaC16H21BrClNO4
Molecular Weight406.70 g/mol
Exact Mass405.03
IUPAC Name2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
SMILESCCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cc(Cl)ccc1Br
InChIInChI=1S/C16H21BrClNO4/c1-5-8-19(15(22)23-16(2,3)4)13(14(20)21)11-9-10(18)6-7-12(11)17/h6-7,9,13H,5,8H2,1-4H3,(H,20,21)
InChIKeyUMBIGGLTTIZAFP-UHFFFAOYSA-N
XLogP4.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103847225
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-2-(4-methyl-3-pyridinyl)acetic acid
CID 103822521
[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 121362468
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
CID 83226422
2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66155467
2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698235
2-(4-chloro-2-fluorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(propyl)amino]acetic acid
CID 104980059
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid (CID 103696836) is 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid.
What is the SMILES notation for 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The canonical SMILES for 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid is CCCN(C(=O)OC(C)(C)C)C(C(=O)O)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
The InChIKey is UMBIGGLTTIZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO4/c1-5-8-19(15(22)23-16(2,3)4)13(14(20)21)11-9-10(18)6-7-12(11)17/h6-7,9,13H,5,8H2,1-4H3,(H,20,21).
What are the key properties of 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid?
2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid has a molecular weight of 406.70 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid is sourced from PubChem (CID 103696836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).