(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C15H20BrNO4 — CID 7009737

IUPAC(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyGYXZKHKUVVKDHI-GFCCVEGCSA-N
MW358.23 g/mol
LogP3.36
Rot. Bonds5

About (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 7009737) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID7009737
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyGYXZKHKUVVKDHI-GFCCVEGCSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 7009737) is (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(Br)cc1.
What is the InChIKey of (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GYXZKHKUVVKDHI-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 7009737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).