2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C23H35N3O6 — CID 70425933

IUPAC2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCCCCCCCN)NC1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H35N3O6/c1-2-31-23(30)17(11-7-5-3-4-6-10-14-24)25-18-16-32-20-13-9-8-12-19(20)26(22(18)29)15-21(27)28/h8-9,12-13,17-18,25H,2-7,10-11,14-16,24H2,1H3,(H,27,28)/t17-,18?/m0/s1
InChIKeySGPDLMPEWCCVQJ-ZENAZSQFSA-N
MW449.55 g/mol
LogP2.08
Rot. Bonds14

About 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 70425933) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
PubChem CID70425933
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCCCCCCCN)NC1COc2ccccc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H35N3O6/c1-2-31-23(30)17(11-7-5-3-4-6-10-14-24)25-18-16-32-20-13-9-8-12-19(20)26(22(18)29)15-21(27)28/h8-9,12-13,17-18,25H,2-7,10-11,14-16,24H2,1H3,(H,27,28)/t17-,18?/m0/s1
InChIKeySGPDLMPEWCCVQJ-ZENAZSQFSA-N
XLogP2.08
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCCCCCCCN)NC1COc2ccccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The InChIKey is SGPDLMPEWCCVQJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-2-31-23(30)17(11-7-5-3-4-6-10-14-24)25-18-16-32-20-13-9-8-12-19(20)26(22(18)29)15-21(27)28/h8-9,12-13,17-18,25H,2-7,10-11,14-16,24H2,1H3,(H,27,28)/t17-,18?/m0/s1.
What are the key properties of 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 449.55 g/mol, XLogP of 2.08, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-10-amino-1-ethoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 70425933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).