2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid

C21H26BrNO4 — CID 10071677

IUPAC2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(Br)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C21H26BrNO4/c1-21(19(24)25,11-12-2-4-17(22)5-3-12)23-20(26)27-18-15-7-13-6-14(9-15)10-16(18)8-13/h2-5,13-16,18H,6-11H2,1H3,(H,23,26)(H,24,25)
InChIKeySVRBZOJQYHJSDR-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.39
Rot. Bonds5

About 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid

2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid (PubChem CID 10071677) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
PubChem CID10071677
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(Br)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C21H26BrNO4/c1-21(19(24)25,11-12-2-4-17(22)5-3-12)23-20(26)27-18-15-7-13-6-14(9-15)10-16(18)8-13/h2-5,13-16,18H,6-11H2,1H3,(H,23,26)(H,24,25)
InChIKeySVRBZOJQYHJSDR-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid (CID 10071677) is 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid is CC(Cc1ccc(Br)cc1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid?
The InChIKey is SVRBZOJQYHJSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-21(19(24)25,11-12-2-4-17(22)5-3-12)23-20(26)27-18-15-7-13-6-14(9-15)10-16(18)8-13/h2-5,13-16,18H,6-11H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid?
2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid has a molecular weight of 436.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 10071677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).