3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid

C15H20N2O4 — CID 63153624

IUPAC3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)N1CCCc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(18)13(14(19)20)16-15(21)17-8-4-7-11-5-2-3-6-12(11)9-17/h2-3,5-6,10,13,18H,4,7-9H2,1H3,(H,16,21)(H,19,20)
InChIKeyGQTZHDDMAVITQG-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.98
Rot. Bonds3

About 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid

3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid (PubChem CID 63153624) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
PubChem CID63153624
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)N1CCCc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(18)13(14(19)20)16-15(21)17-8-4-7-11-5-2-3-6-12(11)9-17/h2-3,5-6,10,13,18H,4,7-9H2,1H3,(H,16,21)(H,19,20)
InChIKeyGQTZHDDMAVITQG-UHFFFAOYSA-N
XLogP0.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonylamino)-3-hydroxybutanoic acid
CID 61187266
(2R)-3-methyl-2-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonylamino)butanoic acid
CID 79009555
(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 102891279
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetohydrazide
CID 63153884

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid (CID 63153624) is 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid is CC(O)C(NC(=O)N1CCCc2ccccc2C1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
The InChIKey is GQTZHDDMAVITQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(18)13(14(19)20)16-15(21)17-8-4-7-11-5-2-3-6-12(11)9-17/h2-3,5-6,10,13,18H,4,7-9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 63153624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).