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

C15H20N2O3 — CID 63153924

IUPAC3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C15H20N2O3/c1-11(9-14(18)19)16-15(20)17-8-4-7-12-5-2-3-6-13(12)10-17/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyPKWZRHOLAQKCJX-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.01
Rot. Bonds3

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

3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid (PubChem CID 63153924) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
PubChem CID63153924
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCCc2ccccc2C1
InChIInChI=1S/C15H20N2O3/c1-11(9-14(18)19)16-15(20)17-8-4-7-12-5-2-3-6-13(12)10-17/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyPKWZRHOLAQKCJX-UHFFFAOYSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153624
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
2-[2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)ethoxy]acetic acid
CID 79463216
N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 115616978
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
The IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid (CID 63153924) is 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid is CC(CC(=O)O)NC(=O)N1CCCc2ccccc2C1.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
The InChIKey is PKWZRHOLAQKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(9-14(18)19)16-15(20)17-8-4-7-12-5-2-3-6-13(12)10-17/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid?
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 63153924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).