[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium

C14H30NO6S+ — CID 175928527

IUPAC[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium
SMILESCCOCCOCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H29NO6S/c1-3-19-5-6-20-7-8-21-10-12(16)11-22(2)9-4-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3/p+1/t12?,13-,22?/m0/s1
InChIKeyHSWYGCQZEJPHHX-IZBMSLIKSA-O
MW340.46 g/mol
LogP-0.53
Rot. Bonds15

About [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium

[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium (PubChem CID 175928527) has the molecular formula C14H30NO6S+ and a molecular weight of 340.46 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium
PubChem CID175928527
Molecular FormulaC14H30NO6S+
Molecular Weight340.46 g/mol
Exact Mass340.18
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium
SMILESCCOCCOCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O
InChIInChI=1S/C14H29NO6S/c1-3-19-5-6-20-7-8-21-10-12(16)11-22(2)9-4-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3/p+1/t12?,13-,22?/m0/s1
InChIKeyHSWYGCQZEJPHHX-IZBMSLIKSA-O
XLogP-0.53
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-acetyloxyethoxy)-2-hydroxypropyl]-[(3S)-3-amino-3-carboxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
CID 175928528
2-amino-3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid
CID 177139504
[(3S)-3-amino-3-carboxypropyl]-[3-[4-[[(2S)-2-amino-4-methylpentanoyl]-(2,2,2-trifluoroacetyl)amino]butoxy]-2-hydroxypropyl]-methylsulfanium;sulfane;chloride;hydrochloride
CID 175817235
2-amino-4-[2-(2-methylpropoxy)ethoxy]butanoic acid
CID 106448971
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
3-[2-(2-ethoxyethoxy)ethoxy]propane-1,2-diol
CID 57186683
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
2-amino-3-(2-methoxyethoxy)propanoic acid
CID 20596399
2-amino-4-(2-methylpentoxy)butanoic acid
CID 103284909
(3S)-3-amino-4-[2-(2-methoxyethoxy)ethoxy]butan-2-one
CID 59672514

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium (CID 175928527) is [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium is CCOCCOCCOCC(O)C[S+](C)CC[C@H](N)C(=O)O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium?
The InChIKey is HSWYGCQZEJPHHX-IZBMSLIKSA-O. The full InChI is InChI=1S/C14H29NO6S/c1-3-19-5-6-20-7-8-21-10-12(16)11-22(2)9-4-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3/p+1/t12?,13-,22?/m0/s1.
What are the key properties of [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium?
[(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium has a molecular weight of 340.46 g/mol, XLogP of -0.53, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-[3-[2-(2-ethoxyethoxy)ethoxy]-2-hydroxypropyl]-methylsulfanium is sourced from PubChem (CID 175928527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).