bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid

C16H38N4O10S4 — CID 11592269

IUPACbis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=S(=O)(O)CCSSCCS(=O)(=O)O
InChIInChI=1S/2C6H14N2O2.C4H10O6S4/c2*7-4-2-1-3-5(8)6(9)10;5-13(6,7)3-1-11-12-2-4-14(8,9)10/h2*5H,1-4,7-8H2,(H,9,10);1-4H2,(H,5,6,7)(H,8,9,10)/t2*5-;/m00./s1
InChIKeyZTSMMXZXMYYIHF-MDTVQASCSA-N
MW574.77 g/mol
LogP-0.80
Rot. Bonds17

About bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid

bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid (PubChem CID 11592269) has the molecular formula C16H38N4O10S4 and a molecular weight of 574.77 g/mol. Its IUPAC name is bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Namebis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
PubChem CID11592269
Molecular FormulaC16H38N4O10S4
Molecular Weight574.77 g/mol
Exact Mass574.15
IUPAC Namebis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=S(=O)(O)CCSSCCS(=O)(=O)O
InChIInChI=1S/2C6H14N2O2.C4H10O6S4/c2*7-4-2-1-3-5(8)6(9)10;5-13(6,7)3-1-11-12-2-4-14(8,9)10/h2*5H,1-4,7-8H2,(H,9,10);1-4H2,(H,5,6,7)(H,8,9,10)/t2*5-;/m00./s1
InChIKeyZTSMMXZXMYYIHF-MDTVQASCSA-N
XLogP-0.80
TPSA287.42 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 5-0.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
CID 10377113
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
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-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid?
The IUPAC name of bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid (CID 11592269) is bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid.
What is the SMILES notation for bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid?
The canonical SMILES for bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid is NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=S(=O)(O)CCSSCCS(=O)(=O)O.
What is the InChIKey of bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid?
The InChIKey is ZTSMMXZXMYYIHF-MDTVQASCSA-N. The full InChI is InChI=1S/2C6H14N2O2.C4H10O6S4/c2*7-4-2-1-3-5(8)6(9)10;5-13(6,7)3-1-11-12-2-4-14(8,9)10/h2*5H,1-4,7-8H2,(H,9,10);1-4H2,(H,5,6,7)(H,8,9,10)/t2*5-;/m00./s1.
What are the key properties of bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid?
bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid has a molecular weight of 574.77 g/mol, XLogP of -0.80, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid is sourced from PubChem (CID 11592269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).