(2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid

C13H20N2O3 — CID 18644947

IUPAC(2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid
SMILESNCCCC[C@H](NOCc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O3/c14-9-5-4-8-12(13(16)17)15-18-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1
InChIKeyXUXSKMZEXJONSY-LBPRGKRZSA-N
MW252.31 g/mol
LogP1.29
Rot. Bonds9

About (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid

(2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid (PubChem CID 18644947) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid
PubChem CID18644947
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid
SMILESNCCCC[C@H](NOCc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O3/c14-9-5-4-8-12(13(16)17)15-18-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1
InChIKeyXUXSKMZEXJONSY-LBPRGKRZSA-N
XLogP1.29
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid 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 (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid (CID 18644947) is (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid is NCCCC[C@H](NOCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid?
The InChIKey is XUXSKMZEXJONSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-9-5-4-8-12(13(16)17)15-18-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid?
(2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(phenylmethoxyamino)hexanoic acid is sourced from PubChem (CID 18644947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).