3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid

C13H16N2O5 — CID 122018132

IUPAC3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCOc2cc(O)ccc2C1
InChIInChI=1S/C13H16N2O5/c16-10-2-1-9-8-15(5-6-20-11(9)7-10)13(19)14-4-3-12(17)18/h1-2,7,16H,3-6,8H2,(H,14,19)(H,17,18)
InChIKeyWWMKMNFCRNLDBG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.77
Rot. Bonds3

About 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid

3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid (PubChem CID 122018132) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid
PubChem CID122018132
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCOc2cc(O)ccc2C1
InChIInChI=1S/C13H16N2O5/c16-10-2-1-9-8-15(5-6-20-11(9)7-10)13(19)14-4-3-12(17)18/h1-2,7,16H,3-6,8H2,(H,14,19)(H,17,18)
InChIKeyWWMKMNFCRNLDBG-UHFFFAOYSA-N
XLogP0.77
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000224
8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000788
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000638
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839885
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861
3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129487269
4-[(6-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022954
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690

Frequently Asked Questions

What is the IUPAC name of 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid (CID 122018132) is 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCOc2cc(O)ccc2C1.
What is the InChIKey of 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid?
The InChIKey is WWMKMNFCRNLDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-10-2-1-9-8-15(5-6-20-11(9)7-10)13(19)14-4-3-12(17)18/h1-2,7,16H,3-6,8H2,(H,14,19)(H,17,18).
What are the key properties of 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid?
3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).