6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid

C22H28N2O5 — CID 23644581

IUPAC6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)O
InChIInChI=1S/C22H28N2O5/c23-19(15-24(28)21(25)8-4-5-9-22(26)27)14-17-10-12-20(13-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,19,28H,4-5,8-9,14-16,23H2,(H,26,27)/t19-/m0/s1
InChIKeyYOYHDDAKAGRLRC-IBGZPJMESA-N
MW400.48 g/mol
LogP3.00
Rot. Bonds12

About 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid

6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid (PubChem CID 23644581) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid
PubChem CID23644581
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid
SMILESN[C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)O
InChIInChI=1S/C22H28N2O5/c23-19(15-24(28)21(25)8-4-5-9-22(26)27)14-17-10-12-20(13-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,19,28H,4-5,8-9,14-16,23H2,(H,26,27)/t19-/m0/s1
InChIKeyYOYHDDAKAGRLRC-IBGZPJMESA-N
XLogP3.00
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic 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 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid?
The IUPAC name of 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid (CID 23644581) is 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid is N[C@@H](Cc1ccc(OCc2ccccc2)cc1)CN(O)C(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid?
The InChIKey is YOYHDDAKAGRLRC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O5/c23-19(15-24(28)21(25)8-4-5-9-22(26)27)14-17-10-12-20(13-11-17)29-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,19,28H,4-5,8-9,14-16,23H2,(H,26,27)/t19-/m0/s1.
What are the key properties of 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid?
6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid has a molecular weight of 400.48 g/mol, XLogP of 3.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-amino-3-(4-phenylmethoxyphenyl)propyl]-hydroxyamino]-6-oxohexanoic acid is sourced from PubChem (CID 23644581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).