2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid

C24H28N2O5 — CID 70505967

IUPAC2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1C(=O)Nc2ccccc2CC1CC(=O)O
InChIInChI=1S/C24H28N2O5/c1-2-31-24(30)20(13-12-16-8-4-3-5-9-16)25-22-18(15-21(27)28)14-17-10-6-7-11-19(17)26-23(22)29/h3-11,18,20,22,25H,2,12-15H2,1H3,(H,26,29)(H,27,28)/t18?,20-,22-/m0/s1
InChIKeyFJHAPVPEYCKCNF-KAOUJKNGSA-N
MW424.50 g/mol
LogP2.79
Rot. Bonds9

About 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid

2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid (PubChem CID 70505967) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid
PubChem CID70505967
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1C(=O)Nc2ccccc2CC1CC(=O)O
InChIInChI=1S/C24H28N2O5/c1-2-31-24(30)20(13-12-16-8-4-3-5-9-16)25-22-18(15-21(27)28)14-17-10-6-7-11-19(17)26-23(22)29/h3-11,18,20,22,25H,2,12-15H2,1H3,(H,26,29)(H,27,28)/t18?,20-,22-/m0/s1
InChIKeyFJHAPVPEYCKCNF-KAOUJKNGSA-N
XLogP2.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-phenylbutanoate
CID 11772976
(2S)-4-cyclohexyl-2-[[(3R)-4-[(4-methylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]butanoic acid
CID 67791261
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
(2S)-2-[[(3S)-4-[(4-aminophenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 67790928
(2S)-2-[[4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 67790546
(2S)-2-[[(3S)-4-[(4-tert-butylphenyl)methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 67790455
ethyl 2-oxo-4-phenyl-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 68606018
ethyl 2-amino-2-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)acetate
CID 70123988
2-[(3S)-3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;methanesulfonic acid
CID 175073812

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid (CID 70505967) is 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1C(=O)Nc2ccccc2CC1CC(=O)O.
What is the InChIKey of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid?
The InChIKey is FJHAPVPEYCKCNF-KAOUJKNGSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-2-31-24(30)20(13-12-16-8-4-3-5-9-16)25-22-18(15-21(27)28)14-17-10-6-7-11-19(17)26-23(22)29/h3-11,18,20,22,25H,2,12-15H2,1H3,(H,26,29)(H,27,28)/t18?,20-,22-/m0/s1.
What are the key properties of 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid?
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 70505967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).