methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H22BrNO4 — CID 101408026

IUPACmethyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18-13(10-14(19)21-4)9-11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyCFESIXJUPJXTCD-ZDUSSCGKSA-N
MW372.26 g/mol
LogP3.45
Rot. Bonds5

About methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101408026) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID101408026
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Namemethyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18-13(10-14(19)21-4)9-11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyCFESIXJUPJXTCD-ZDUSSCGKSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101408026) is methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CFESIXJUPJXTCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18-13(10-14(19)21-4)9-11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,20)/t13-/m0/s1.
What are the key properties of methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 372.26 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101408026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).