(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid

C12H23N3O2 — CID 10198675

IUPAC(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
SMILESNC1=N[C@@H](CCCC[C@@H](N)C(=O)O)CCCC1
InChIInChI=1S/C12H23N3O2/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9/h9-10H,1-8,13H2,(H2,14,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyGFTXSVYMUGOAMJ-VHSXEESVSA-N
MW241.33 g/mol
LogP1.26
Rot. Bonds6

About (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid

(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid (PubChem CID 10198675) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
PubChem CID10198675
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
SMILESNC1=N[C@@H](CCCC[C@@H](N)C(=O)O)CCCC1
InChIInChI=1S/C12H23N3O2/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9/h9-10H,1-8,13H2,(H2,14,15)(H,16,17)/t9-,10+/m0/s1
InChIKeyGFTXSVYMUGOAMJ-VHSXEESVSA-N
XLogP1.26
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid with MolForge

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Related Compounds

2-amino-6-[(2R)-8-amino-2,3,4,5,6,7-hexahydroazocin-2-yl]hexanoic acid
CID 142831938
methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
CID 18340025
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid;2-pent-4-enylcyclohexan-1-one;dihydrochloride
CID 159538330
(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
CID 59908808
3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one
CID 142831802
(2S)-2-amino-6-piperidin-4-ylhexanoic acid
CID 54155905
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
CID 66768529
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
cyclohexene-1,2-dicarboxylic acid;2,6-diaminohexanoic acid
CID 135385046
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
2-(3-phenylpropyl)-2,3,4,5-tetrahydropyridin-6-amine;hydrochloride
CID 131721545

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid?
The IUPAC name of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid (CID 10198675) is (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid.
What is the SMILES notation for (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid?
The canonical SMILES for (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid is NC1=N[C@@H](CCCC[C@@H](N)C(=O)O)CCCC1.
What is the InChIKey of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid?
The InChIKey is GFTXSVYMUGOAMJ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23N3O2/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9/h9-10H,1-8,13H2,(H2,14,15)(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid?
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid is sourced from PubChem (CID 10198675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).