4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium

C14H28NO6S+ — CID 172785253

IUPAC4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium
SMILESCCO[S+](OCC)C(C)CCN(CC)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H27NO6S/c1-5-15(12(14(18)19)10-13(16)17)9-8-11(4)22(20-6-2)21-7-3/h11-12H,5-10H2,1-4H3,(H-,16,17,18,19)/p+1/t11?,12-/m0/s1
InChIKeyOUNJCFLCHRNIFW-KIYNQFGBSA-O
MW338.45 g/mol
LogP1.54
Rot. Bonds13

About 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium

4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium (PubChem CID 172785253) has the molecular formula C14H28NO6S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium.

Molecular Properties

Compound Name4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium
PubChem CID172785253
Molecular FormulaC14H28NO6S+
Molecular Weight338.45 g/mol
Exact Mass338.16
IUPAC Name4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium
SMILESCCO[S+](OCC)C(C)CCN(CC)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H27NO6S/c1-5-15(12(14(18)19)10-13(16)17)9-8-11(4)22(20-6-2)21-7-3/h11-12H,5-10H2,1-4H3,(H-,16,17,18,19)/p+1/t11?,12-/m0/s1
InChIKeyOUNJCFLCHRNIFW-KIYNQFGBSA-O
XLogP1.54
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[dimethoxy(methyl)silyl]propyl-ethylamino]butanedioic acid
CID 88852321
(2S)-2-[bis(2-carboxypropyl)amino]butanedioic acid
CID 139720141
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
CID 87974974
2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
CID 89312216
2,7-bis(diethylamino)octanedioic acid
CID 175151576
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
2-[bis(3-methylbutyl)amino]butanoic acid
CID 107870312
2-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 60981042
2-[2-[1-carboxyheptyl(ethyl)amino]ethyl-ethylamino]octanoic acid
CID 100970199
2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
CID 10994081
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium?
The IUPAC name of 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium (CID 172785253) is 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium.
What is the SMILES notation for 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium?
The canonical SMILES for 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium is CCO[S+](OCC)C(C)CCN(CC)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium?
The InChIKey is OUNJCFLCHRNIFW-KIYNQFGBSA-O. The full InChI is InChI=1S/C14H27NO6S/c1-5-15(12(14(18)19)10-13(16)17)9-8-11(4)22(20-6-2)21-7-3/h11-12H,5-10H2,1-4H3,(H-,16,17,18,19)/p+1/t11?,12-/m0/s1.
What are the key properties of 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium?
4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium has a molecular weight of 338.45 g/mol, XLogP of 1.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1,2-dicarboxyethyl]-ethylamino]butan-2-yl-diethoxysulfanium is sourced from PubChem (CID 172785253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).