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

C18H25N3O5 — CID 70397893

IUPAC(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
SMILESNCCCC[C@H](N[C@H]1CC=C2CC=CC=C2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,7-8,13-14,20H,3-6,9-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyHUZGCLKJVCNRLA-KBPBESRZSA-N
MW363.41 g/mol
LogP0.61
Rot. Bonds9

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

(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid (PubChem CID 70397893) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
PubChem CID70397893
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
SMILESNCCCC[C@H](N[C@H]1CC=C2CC=CC=C2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,7-8,13-14,20H,3-6,9-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyHUZGCLKJVCNRLA-KBPBESRZSA-N
XLogP0.61
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid (CID 70397893) is (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid is NCCCC[C@H](N[C@H]1CC=C2CC=CC=C2N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid?
The InChIKey is HUZGCLKJVCNRLA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,7-8,13-14,20H,3-6,9-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid?
(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid has a molecular weight of 363.41 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid is sourced from PubChem (CID 70397893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).