(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide

C13H17N3O2 — CID 163242349

IUPAC(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1Cc2ccccc2CNC1=O
InChIInChI=1S/C13H17N3O2/c1-8(14)12(17)16-11-6-9-4-2-3-5-10(9)7-15-13(11)18/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)(H,16,17)/t8-,11-/m0/s1
InChIKeyHENFWRAAOBYJED-KWQFWETISA-N
MW247.30 g/mol
LogP-0.31
Rot. Bonds2

About (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide

(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide (PubChem CID 163242349) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide
PubChem CID163242349
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1Cc2ccccc2CNC1=O
InChIInChI=1S/C13H17N3O2/c1-8(14)12(17)16-11-6-9-4-2-3-5-10(9)7-15-13(11)18/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)(H,16,17)/t8-,11-/m0/s1
InChIKeyHENFWRAAOBYJED-KWQFWETISA-N
XLogP-0.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamic acid
CID 70165629
2-amino-N-(2,3-dihydro-1H-inden-2-yl)propanamide
CID 14599683
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
(2S,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-2-(phenylsulfanylmethyl)butanediamide
CID 139671037
(2R)-2-amino-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide;hydrochloride
CID 119270502
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 16720820
5-chloro-N-(3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl)-1H-indole-2-carboxamide
CID 10089456
methyl (2S)-2-amino-2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 124706120
4-fluoro-1,2,4,5-tetrahydro-2-benzazepin-3-one
CID 42614788
N-(2-oxopiperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119307988
(2R)-2-amino-N-(5-methyl-2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119336526
(2R)-2-amino-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)propanamide
CID 120873256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide (CID 163242349) is (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide is C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CNC1=O.
What is the InChIKey of (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide?
The InChIKey is HENFWRAAOBYJED-KWQFWETISA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(14)12(17)16-11-6-9-4-2-3-5-10(9)7-15-13(11)18/h2-5,8,11H,6-7,14H2,1H3,(H,15,18)(H,16,17)/t8-,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide?
(2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide has a molecular weight of 247.30 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]propanamide is sourced from PubChem (CID 163242349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).