methyl 2,6-diaminohexanoate;prop-1-yne

C10H20N2O2 — CID 144623204

IUPACmethyl 2,6-diaminohexanoate;prop-1-yne
SMILESC#CC.COC(=O)C(N)CCCCN
InChIInChI=1S/C7H16N2O2.C3H4/c1-11-7(10)6(9)4-2-3-5-8;1-3-2/h6H,2-5,8-9H2,1H3;1H,2H3
InChIKeyAAHDFXASOIBKAF-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.26
Rot. Bonds5

About methyl 2,6-diaminohexanoate;prop-1-yne

methyl 2,6-diaminohexanoate;prop-1-yne (PubChem CID 144623204) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 2,6-diaminohexanoate;prop-1-yne.

Molecular Properties

Compound Namemethyl 2,6-diaminohexanoate;prop-1-yne
PubChem CID144623204
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namemethyl 2,6-diaminohexanoate;prop-1-yne
SMILESC#CC.COC(=O)C(N)CCCCN
InChIInChI=1S/C7H16N2O2.C3H4/c1-11-7(10)6(9)4-2-3-5-8;1-3-2/h6H,2-5,8-9H2,1H3;1H,2H3
InChIKeyAAHDFXASOIBKAF-UHFFFAOYSA-N
XLogP0.26
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

isocyanic acid;methyl (2S)-2,6-diaminohexanoate
CID 87836343
isocyanic acid;methyl 2,6-diaminohexanoate
CID 174893945
ethane;methyl 2,5-diaminopentanoate
CID 142442335
methyl 2-aminooct-7-ynoate;hydrochloride
CID 86635083
methyl 2-amino-5-fluoropentanoate
CID 81106108
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
2,6-diamino-N-prop-2-ynylhexanamide
CID 118953139
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
ethyl (2R)-2,6-diaminohexanoate
CID 7018921

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-diaminohexanoate;prop-1-yne?
The IUPAC name of methyl 2,6-diaminohexanoate;prop-1-yne (CID 144623204) is methyl 2,6-diaminohexanoate;prop-1-yne.
What is the SMILES notation for methyl 2,6-diaminohexanoate;prop-1-yne?
The canonical SMILES for methyl 2,6-diaminohexanoate;prop-1-yne is C#CC.COC(=O)C(N)CCCCN.
What is the InChIKey of methyl 2,6-diaminohexanoate;prop-1-yne?
The InChIKey is AAHDFXASOIBKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2.C3H4/c1-11-7(10)6(9)4-2-3-5-8;1-3-2/h6H,2-5,8-9H2,1H3;1H,2H3.
What are the key properties of methyl 2,6-diaminohexanoate;prop-1-yne?
methyl 2,6-diaminohexanoate;prop-1-yne has a molecular weight of 200.28 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-diaminohexanoate;prop-1-yne is sourced from PubChem (CID 144623204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).