methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate

C15H21BrN2O3 — CID 10406023

IUPACmethyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate
SMILESCOC(=O)[C@H](CCCCNc1ccc(Br)cc1)NC(C)=O
InChIInChI=1S/C15H21BrN2O3/c1-11(19)18-14(15(20)21-2)5-3-4-10-17-13-8-6-12(16)7-9-13/h6-9,14,17H,3-5,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyOCVVJGZDXOOIGS-AWEZNQCLSA-N
MW357.25 g/mol
LogP2.71
Rot. Bonds8

About methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate

methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate (PubChem CID 10406023) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate
PubChem CID10406023
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Namemethyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate
SMILESCOC(=O)[C@H](CCCCNc1ccc(Br)cc1)NC(C)=O
InChIInChI=1S/C15H21BrN2O3/c1-11(19)18-14(15(20)21-2)5-3-4-10-17-13-8-6-12(16)7-9-13/h6-9,14,17H,3-5,10H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyOCVVJGZDXOOIGS-AWEZNQCLSA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate?
The IUPAC name of methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate (CID 10406023) is methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate?
The canonical SMILES for methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate is COC(=O)[C@H](CCCCNc1ccc(Br)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate?
The InChIKey is OCVVJGZDXOOIGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-11(19)18-14(15(20)21-2)5-3-4-10-17-13-8-6-12(16)7-9-13/h6-9,14,17H,3-5,10H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate?
methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate has a molecular weight of 357.25 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-6-(4-bromoanilino)hexanoate is sourced from PubChem (CID 10406023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).