(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid

C19H27N3O6 — CID 70044349

IUPAC(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
SMILESNCCCCCC[C@H](NC1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C19H27N3O6/c20-10-6-2-1-3-7-13(19(26)27)21-14-12-28-16-9-5-4-8-15(16)22(18(14)25)11-17(23)24/h4-5,8-9,13-14,21H,1-3,6-7,10-12,20H2,(H,23,24)(H,26,27)/t13-,14?/m0/s1
InChIKeyJXJBMQWOJKYRJC-LSLKUGRBSA-N
MW393.44 g/mol
LogP0.82
Rot. Bonds11

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

(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid (PubChem CID 70044349) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid.

Molecular Properties

Compound Name(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
PubChem CID70044349
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
SMILESNCCCCCC[C@H](NC1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C19H27N3O6/c20-10-6-2-1-3-7-13(19(26)27)21-14-12-28-16-9-5-4-8-15(16)22(18(14)25)11-17(23)24/h4-5,8-9,13-14,21H,1-3,6-7,10-12,20H2,(H,23,24)(H,26,27)/t13-,14?/m0/s1
InChIKeyJXJBMQWOJKYRJC-LSLKUGRBSA-N
XLogP0.82
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
CID 54091582
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
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-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid
CID 54156724
2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid
CID 54358186
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)-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
(2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid
CID 70047513
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid?
The IUPAC name of (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid (CID 70044349) is (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid.
What is the SMILES notation for (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid?
The canonical SMILES for (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid is NCCCCCC[C@H](NC1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid?
The InChIKey is JXJBMQWOJKYRJC-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H27N3O6/c20-10-6-2-1-3-7-13(19(26)27)21-14-12-28-16-9-5-4-8-15(16)22(18(14)25)11-17(23)24/h4-5,8-9,13-14,21H,1-3,6-7,10-12,20H2,(H,23,24)(H,26,27)/t13-,14?/m0/s1.
What are the key properties of (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid?
(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid has a molecular weight of 393.44 g/mol, XLogP of 0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid is sourced from PubChem (CID 70044349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).