(2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane

C8H20N3O5S- — CID 174784659

IUPAC(2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane
SMILESNCCCC[C@H](N)C(=O)O.O=S([O-])NCCO
InChIInChI=1S/C6H14N2O2.C2H7NO3S/c7-4-2-1-3-5(8)6(9)10;4-2-1-3-7(5)6/h5H,1-4,7-8H2,(H,9,10);3-4H,1-2H2,(H,5,6)/p-1/t5-;/m0./s1
InChIKeyZSCMRXQDWRXZPY-JEDNCBNOSA-M
MW270.33 g/mol
LogP-2.11
Rot. Bonds8

About (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane

(2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane (PubChem CID 174784659) has the molecular formula C8H20N3O5S- and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane
PubChem CID174784659
Molecular FormulaC8H20N3O5S-
Molecular Weight270.33 g/mol
Exact Mass270.11
IUPAC Name(2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane
SMILESNCCCC[C@H](N)C(=O)O.O=S([O-])NCCO
InChIInChI=1S/C6H14N2O2.C2H7NO3S/c7-4-2-1-3-5(8)6(9)10;4-2-1-3-7(5)6/h5H,1-4,7-8H2,(H,9,10);3-4H,1-2H2,(H,5,6)/p-1/t5-;/m0./s1
InChIKeyZSCMRXQDWRXZPY-JEDNCBNOSA-M
XLogP-2.11
TPSA161.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-hydroxy-1-oxo-4-(sulfinatoamino)butane
CID 174440581
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
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(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;1-hydroxy-2-(sulfinatoamino)ethane?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane (CID 174784659) is (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane is NCCCC[C@H](N)C(=O)O.O=S([O-])NCCO.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane?
The InChIKey is ZSCMRXQDWRXZPY-JEDNCBNOSA-M. The full InChI is InChI=1S/C6H14N2O2.C2H7NO3S/c7-4-2-1-3-5(8)6(9)10;4-2-1-3-7(5)6/h5H,1-4,7-8H2,(H,9,10);3-4H,1-2H2,(H,5,6)/p-1/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane?
(2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane has a molecular weight of 270.33 g/mol, XLogP of -2.11, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;1-hydroxy-2-(sulfinatoamino)ethane is sourced from PubChem (CID 174784659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).