(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid

C12H21N3O2 — CID 59908808

IUPAC(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
SMILESNC1=N[C@@H](C/C=C/C[C@@H](N)C(=O)O)CCCC1
InChIInChI=1S/C12H21N3O2/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9/h1,3,9-10H,2,4-8,13H2,(H2,14,15)(H,16,17)/b3-1+/t9-,10+/m0/s1
InChIKeyGRHKBOWNVJMUAP-ZNRHVGLYSA-N
MW239.32 g/mol
LogP1.03
Rot. Bonds5

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

(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid (PubChem CID 59908808) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
PubChem CID59908808
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
SMILESNC1=N[C@@H](C/C=C/C[C@@H](N)C(=O)O)CCCC1
InChIInChI=1S/C12H21N3O2/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9/h1,3,9-10H,2,4-8,13H2,(H2,14,15)(H,16,17)/b3-1+/t9-,10+/m0/s1
InChIKeyGRHKBOWNVJMUAP-ZNRHVGLYSA-N
XLogP1.03
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(Z,2S)-2-amino-6-[(2R)-7-(hydroxyamino)-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid
CID 59908801
(2S)-2-[(E,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59908785
(2R)-2-[(Z,5R)-5-aminohex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 59924289
(2R)-2-amino-6-[(2S)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hexanoic acid
CID 10198675
2-amino-6-[(2R)-8-amino-2,3,4,5,6,7-hexahydroazocin-2-yl]hexanoic acid
CID 142831938
acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 142113436
(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
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
2-amino-3-cyclopropylpropanoic acid
CID 519178
2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 15406765

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
The IUPAC name of (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid (CID 59908808) is (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid.
What is the SMILES notation for (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
The canonical SMILES for (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid is NC1=N[C@@H](C/C=C/C[C@@H](N)C(=O)O)CCCC1.
What is the InChIKey of (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
The InChIKey is GRHKBOWNVJMUAP-ZNRHVGLYSA-N. The full InChI is InChI=1S/C12H21N3O2/c13-10(12(16)17)7-3-1-5-9-6-2-4-8-11(14)15-9/h1,3,9-10H,2,4-8,13H2,(H2,14,15)(H,16,17)/b3-1+/t9-,10+/m0/s1.
What are the key properties of (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid?
(E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-amino-6-[(2R)-7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl]hex-4-enoic acid is sourced from PubChem (CID 59908808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).