4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid

C16H22BrNO4 — CID 67840637

IUPAC4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
SMILESCCCCC(Br)CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22BrNO4/c1-2-3-9-13(17)10-14(15(19)20)18-16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyLJKTZOCXYVFJLU-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.71
Rot. Bonds9

About 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid

4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid (PubChem CID 67840637) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid.

Molecular Properties

Compound Name4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
PubChem CID67840637
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
SMILESCCCCC(Br)CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H22BrNO4/c1-2-3-9-13(17)10-14(15(19)20)18-16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyLJKTZOCXYVFJLU-UHFFFAOYSA-N
XLogP3.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid?
The IUPAC name of 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid (CID 67840637) is 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid.
What is the SMILES notation for 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid?
The canonical SMILES for 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid is CCCCC(Br)CC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid?
The InChIKey is LJKTZOCXYVFJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-2-3-9-13(17)10-14(15(19)20)18-16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid?
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid has a molecular weight of 372.26 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid is sourced from PubChem (CID 67840637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).