(2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane

C12H24N2O4 — CID 131723438

IUPAC(2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane
SMILESC=CCOCC1CO1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H10O2/c7-4-2-1-3-5(8)6(9)10;1-2-3-7-4-6-5-8-6/h5H,1-4,7-8H2,(H,9,10);2,6H,1,3-5H2/t5-;/m0./s1
InChIKeyJLTBHVCDWPAURY-JEDNCBNOSA-N
MW260.33 g/mol
LogP0.12
Rot. Bonds9

About (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane

(2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane (PubChem CID 131723438) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane
PubChem CID131723438
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane
SMILESC=CCOCC1CO1.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C6H14N2O2.C6H10O2/c7-4-2-1-3-5(8)6(9)10;1-2-3-7-4-6-5-8-6/h5H,1-4,7-8H2,(H,9,10);2,6H,1,3-5H2/t5-;/m0./s1
InChIKeyJLTBHVCDWPAURY-JEDNCBNOSA-N
XLogP0.12
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane (CID 131723438) is (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane is C=CCOCC1CO1.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane?
The InChIKey is JLTBHVCDWPAURY-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C6H10O2/c7-4-2-1-3-5(8)6(9)10;1-2-3-7-4-6-5-8-6/h5H,1-4,7-8H2,(H,9,10);2,6H,1,3-5H2/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane?
(2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane has a molecular weight of 260.33 g/mol, XLogP of 0.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;2-(prop-2-enoxymethyl)oxirane is sourced from PubChem (CID 131723438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).