(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid

C13H17BrN2O3 — CID 87514666

IUPAC(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(Br)C(=O)c1ccccc1
InChIInChI=1S/C13H17BrN2O3/c14-16(11(13(18)19)8-4-5-9-15)12(17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,15H2,(H,18,19)/t11-/m0/s1
InChIKeyLIWBXJXLLCHUQR-NSHDSACASA-N
MW329.19 g/mol
LogP2.02
Rot. Bonds7

About (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid

(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid (PubChem CID 87514666) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
PubChem CID87514666
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid
SMILESNCCCC[C@@H](C(=O)O)N(Br)C(=O)c1ccccc1
InChIInChI=1S/C13H17BrN2O3/c14-16(11(13(18)19)8-4-5-9-15)12(17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,15H2,(H,18,19)/t11-/m0/s1
InChIKeyLIWBXJXLLCHUQR-NSHDSACASA-N
XLogP2.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid (CID 87514666) is (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid is NCCCC[C@@H](C(=O)O)N(Br)C(=O)c1ccccc1.
What is the InChIKey of (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid?
The InChIKey is LIWBXJXLLCHUQR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-16(11(13(18)19)8-4-5-9-15)12(17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,15H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid?
(2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[benzoyl(bromo)amino]hexanoic acid is sourced from PubChem (CID 87514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).