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

C17H23N3O6 — CID 54551262

IUPAC6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
SMILESNCCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C17H23N3O6/c18-8-4-3-5-11(17(24)25)19-12-10-26-14-7-2-1-6-13(14)20(16(12)23)9-15(21)22/h1-2,6-7,11-12,19H,3-5,8-10,18H2,(H,21,22)(H,24,25)/t11?,12-/m0/s1
InChIKeyZKBGNIOLYVVDDG-KIYNQFGBSA-N
MW365.39 g/mol
LogP0.04
Rot. Bonds9

About 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid

6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid (PubChem CID 54551262) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
PubChem CID54551262
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
SMILESNCCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C17H23N3O6/c18-8-4-3-5-11(17(24)25)19-12-10-26-14-7-2-1-6-13(14)20(16(12)23)9-15(21)22/h1-2,6-7,11-12,19H,3-5,8-10,18H2,(H,21,22)(H,24,25)/t11?,12-/m0/s1
InChIKeyZKBGNIOLYVVDDG-KIYNQFGBSA-N
XLogP0.04
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
CID 70044349
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
(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)-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-[(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)-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 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid (CID 54551262) is 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid is NCCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid?
The InChIKey is ZKBGNIOLYVVDDG-KIYNQFGBSA-N. The full InChI is InChI=1S/C17H23N3O6/c18-8-4-3-5-11(17(24)25)19-12-10-26-14-7-2-1-6-13(14)20(16(12)23)9-15(21)22/h1-2,6-7,11-12,19H,3-5,8-10,18H2,(H,21,22)(H,24,25)/t11?,12-/m0/s1.
What are the key properties of 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid?
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid has a molecular weight of 365.39 g/mol, XLogP of 0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid is sourced from PubChem (CID 54551262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).