2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C22H30N2O7 — CID 54172920

IUPAC2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCC1CCOCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H30N2O7/c1-2-30-22(28)16(8-7-15-9-11-29-12-10-15)23-17-14-31-19-6-4-3-5-18(19)24(21(17)27)13-20(25)26/h3-6,15-17,23H,2,7-14H2,1H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyOWGQHAFXHVFTSA-IRXDYDNUSA-N
MW434.49 g/mol
LogP1.59
Rot. Bonds9

About 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 54172920) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
PubChem CID54172920
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCC1CCOCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C22H30N2O7/c1-2-30-22(28)16(8-7-15-9-11-29-12-10-15)23-17-14-31-19-6-4-3-5-18(19)24(21(17)27)13-20(25)26/h3-6,15-17,23H,2,7-14H2,1H3,(H,25,26)/t16-,17-/m0/s1
InChIKeyOWGQHAFXHVFTSA-IRXDYDNUSA-N
XLogP1.59
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid with MolForge

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Related Compounds

2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54355071
2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70046819
2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54188688
2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
CID 70045152
2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70425933
2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70044355
2-[3-[[(2R)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 70492475
2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70047457
2-[3-[[(2S)-5-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxopentan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70047018
2-[3-[[(2S)-10-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70045092
2-[(3S)-3-[[11-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoundecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54187694
2-[3-[[(2S)-7-(1,3-dioxoisoindol-2-yl)-1-ethoxy-1-oxoheptan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70044588

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 54172920) is 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCC1CCOCC1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The InChIKey is OWGQHAFXHVFTSA-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-2-30-22(28)16(8-7-15-9-11-29-12-10-15)23-17-14-31-19-6-4-3-5-18(19)24(21(17)27)13-20(25)26/h3-6,15-17,23H,2,7-14H2,1H3,(H,25,26)/t16-,17-/m0/s1.
What are the key properties of 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 54172920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).