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

C23H27ClN2O6 — CID 70046819

IUPAC2-[(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
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.Cl
InChIInChI=1S/C23H26N2O6.ClH/c1-2-30-23(29)17(13-12-16-8-4-3-5-9-16)24-18-15-31-20-11-7-6-10-19(20)25(22(18)28)14-21(26)27;/h3-11,17-18,24H,2,12-15H2,1H3,(H,26,27);1H/t17-,18+;/m1./s1
InChIKeyKPOREXXABBIKQQ-URBRKQAFSA-N
MW462.93 g/mol
LogP2.44
Rot. Bonds9

About 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

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 (PubChem CID 70046819) has the molecular formula C23H27ClN2O6 and a molecular weight of 462.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70046819
Molecular FormulaC23H27ClN2O6
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Name2-[(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
SMILESCCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.Cl
InChIInChI=1S/C23H26N2O6.ClH/c1-2-30-23(29)17(13-12-16-8-4-3-5-9-16)24-18-15-31-20-11-7-6-10-19(20)25(22(18)28)14-21(26)27;/h3-11,17-18,24H,2,12-15H2,1H3,(H,26,27);1H/t17-,18+;/m1./s1
InChIKeyKPOREXXABBIKQQ-URBRKQAFSA-N
XLogP2.44
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1COc2ccccc2N(CC(=O)O)C1=O.Cl.
What is the InChIKey of 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?
The InChIKey is KPOREXXABBIKQQ-URBRKQAFSA-N. The full InChI is InChI=1S/C23H26N2O6.ClH/c1-2-30-23(29)17(13-12-16-8-4-3-5-9-16)24-18-15-31-20-11-7-6-10-19(20)25(22(18)28)14-21(26)27;/h3-11,17-18,24H,2,12-15H2,1H3,(H,26,27);1H/t17-,18+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 462.93 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70046819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).