2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid

C13H30N4O7 — CID 175329719

IUPAC2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.NCCO.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C6H14N2O2.C5H9NO4.C2H7NO/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;3-1-2-4/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);4H,1-3H2/t5-;3-;/m00./s1
InChIKeyJFLJYSDYNCUSGM-PBUQCQDLSA-N
MW354.40 g/mol
LogP-2.27
Rot. Bonds10

About 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid

2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 175329719) has the molecular formula C13H30N4O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID175329719
Molecular FormulaC13H30N4O7
Molecular Weight354.40 g/mol
Exact Mass354.21
IUPAC Name2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.NCCO.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C6H14N2O2.C5H9NO4.C2H7NO/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;3-1-2-4/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);4H,1-3H2/t5-;3-;/m00./s1
InChIKeyJFLJYSDYNCUSGM-PBUQCQDLSA-N
XLogP-2.27
TPSA236.21 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 5-2.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid with MolForge

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Related Compounds

bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
2-aminopentanedioic acid;2,5-diaminopentanoic acid
CID 22007993
bis(4-aminobutanoic acid);2,6-diaminohexanoic acid
CID 174697274
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
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
sodium 2,6-diaminohexanoic acid
CID 18320454

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid (CID 175329719) is 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.NCCO.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is JFLJYSDYNCUSGM-PBUQCQDLSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO4.C2H7NO/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8;3-1-2-4/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10);4H,1-3H2/t5-;3-;/m00./s1.
What are the key properties of 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid?
2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 354.40 g/mol, XLogP of -2.27, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(2S)-2-aminopentanedioic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 175329719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).