(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid

C14H18N2O5 — CID 107828798

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NC(=O)N1CCCOc2ccccc21
InChIInChI=1S/C14H18N2O5/c17-8-6-10(13(18)19)15-14(20)16-7-3-9-21-12-5-2-1-4-11(12)16/h1-2,4-5,10,17H,3,6-9H2,(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyVTDUVPWPXTXXCA-JTQLQIEISA-N
MW294.31 g/mol
LogP0.82
Rot. Bonds4

About (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid

(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid (PubChem CID 107828798) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid
PubChem CID107828798
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NC(=O)N1CCCOc2ccccc21
InChIInChI=1S/C14H18N2O5/c17-8-6-10(13(18)19)15-14(20)16-7-3-9-21-12-5-2-1-4-11(12)16/h1-2,4-5,10,17H,3,6-9H2,(H,15,20)(H,18,19)/t10-/m0/s1
InChIKeyVTDUVPWPXTXXCA-JTQLQIEISA-N
XLogP0.82
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic 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)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid (CID 107828798) is (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid is O=C(O)[C@H](CCO)NC(=O)N1CCCOc2ccccc21.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid?
The InChIKey is VTDUVPWPXTXXCA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5/c17-8-6-10(13(18)19)15-14(20)16-7-3-9-21-12-5-2-1-4-11(12)16/h1-2,4-5,10,17H,3,6-9H2,(H,15,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid?
(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 107828798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).