methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate

C13H25N3O2 — CID 18340025

IUPACmethyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
SMILESCOC(=O)C(N)CCCCC1CCCCC(N)=N1
InChIInChI=1S/C13H25N3O2/c1-18-13(17)11(14)8-4-2-6-10-7-3-5-9-12(15)16-10/h10-11H,2-9,14H2,1H3,(H2,15,16)
InChIKeyRWPZIENEDSBAHB-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.35
Rot. Bonds6

About methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate

methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate (PubChem CID 18340025) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
PubChem CID18340025
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate
SMILESCOC(=O)C(N)CCCCC1CCCCC(N)=N1
InChIInChI=1S/C13H25N3O2/c1-18-13(17)11(14)8-4-2-6-10-7-3-5-9-12(15)16-10/h10-11H,2-9,14H2,1H3,(H2,15,16)
InChIKeyRWPZIENEDSBAHB-UHFFFAOYSA-N
XLogP1.35
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate with MolForge

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Related Compounds

(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
3-amino-7-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)heptan-2-one
CID 142831802
(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
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923
2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369259
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl 2-aminoheptadecanoate
CID 140839752

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate?
The IUPAC name of methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate (CID 18340025) is methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate.
What is the SMILES notation for methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate?
The canonical SMILES for methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate is COC(=O)C(N)CCCCC1CCCCC(N)=N1.
What is the InChIKey of methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate?
The InChIKey is RWPZIENEDSBAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-18-13(17)11(14)8-4-2-6-10-7-3-5-9-12(15)16-10/h10-11H,2-9,14H2,1H3,(H2,15,16).
What are the key properties of methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate?
methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate has a molecular weight of 255.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)hexanoate is sourced from PubChem (CID 18340025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).