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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Related Compounds

methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
CID 157010257
CID 157010257
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl 2-acetamidooctanoate
CID 6429509
methyl 2-acetamido-6-[(3-(125I)iodophenyl)carbamoylamino]hexanoate
CID 44520092
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
dimethyl 2-acetamidononanedioate
CID 71387450
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
methyl 2-acetamido-3-(4-propan-2-yloxyanilino)propanoate
CID 103236649
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
CID 103232313
methyl 2-acetamido-3-(4-butylanilino)propanoate
CID 103237589

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).