2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol

C16H38N4O4 — CID 87370763

IUPAC2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.NCCCCC(N)C(=O)O
InChIInChI=1S/C10H24N2O2.C6H14N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;7-4-2-1-3-5(8)6(9)10/h9-14H,3-8H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/t9-,10-;/m0./s1
InChIKeyPNGSNCUKHYEMDL-IYPAPVHQSA-N
MW350.50 g/mol
LogP-0.77
Rot. Bonds14

About 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol

2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol (PubChem CID 87370763) has the molecular formula C16H38N4O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
PubChem CID87370763
Molecular FormulaC16H38N4O4
Molecular Weight350.50 g/mol
Exact Mass350.29
IUPAC Name2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol
SMILESCC[C@@H](CO)NCCN[C@@H](CC)CO.NCCCCC(N)C(=O)O
InChIInChI=1S/C10H24N2O2.C6H14N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;7-4-2-1-3-5(8)6(9)10/h9-14H,3-8H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/t9-,10-;/m0./s1
InChIKeyPNGSNCUKHYEMDL-IYPAPVHQSA-N
XLogP-0.77
TPSA153.86 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 5-0.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol with MolForge

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Related Compounds

2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2,6-diaminohexanoic acid;N-ethylethanamine
CID 89392490
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
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
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(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 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol?
The IUPAC name of 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol (CID 87370763) is 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol.
What is the SMILES notation for 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol?
The canonical SMILES for 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol is CC[C@@H](CO)NCCN[C@@H](CC)CO.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol?
The InChIKey is PNGSNCUKHYEMDL-IYPAPVHQSA-N. The full InChI is InChI=1S/C10H24N2O2.C6H14N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14;7-4-2-1-3-5(8)6(9)10/h9-14H,3-8H2,1-2H3;5H,1-4,7-8H2,(H,9,10)/t9-,10-;/m0./s1.
What are the key properties of 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol?
2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol has a molecular weight of 350.50 g/mol, XLogP of -0.77, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;(2S)-2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]ethylamino]butan-1-ol is sourced from PubChem (CID 87370763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).