2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C21H31N3O6 — CID 70044355

IUPAC2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCCCCCN)NC1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C21H31N3O6/c1-2-29-21(28)15(9-5-3-4-8-12-22)23-16-14-30-18-11-7-6-10-17(18)24(20(16)27)13-19(25)26/h6-7,10-11,15-16,23H,2-5,8-9,12-14,22H2,1H3,(H,25,26)/t15-,16?/m0/s1
InChIKeyNLAOSLOXCYJOQM-VYRBHSGPSA-N
MW421.49 g/mol
LogP1.30
Rot. Bonds12

About 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 70044355) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
PubChem CID70044355
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCCCCCN)NC1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C21H31N3O6/c1-2-29-21(28)15(9-5-3-4-8-12-22)23-16-14-30-18-11-7-6-10-17(18)24(20(16)27)13-19(25)26/h6-7,10-11,15-16,23H,2-5,8-9,12-14,22H2,1H3,(H,25,26)/t15-,16?/m0/s1
InChIKeyNLAOSLOXCYJOQM-VYRBHSGPSA-N
XLogP1.30
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[(3S)-3-[[(2S)-10-amino-1-methoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
CID 70426545
(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
CID 70044349
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
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
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-[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
5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
CID 54091582
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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCCCCCN)NC1COc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The InChIKey is NLAOSLOXCYJOQM-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-2-29-21(28)15(9-5-3-4-8-12-22)23-16-14-30-18-11-7-6-10-17(18)24(20(16)27)13-19(25)26/h6-7,10-11,15-16,23H,2-5,8-9,12-14,22H2,1H3,(H,25,26)/t15-,16?/m0/s1.
What are the key properties of 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 421.49 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-8-amino-1-ethoxy-1-oxooctan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 70044355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).