[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium

C23H40N3O10S+ — CID 156904737

IUPAC[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium
SMILESCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H39N3O10S/c1-15(27)11-19(31)37-10-9-24-17(28)7-8-25-21(33)20(32)23(2,3)14-35-22(34)36-16(12-18(29)30)13-26(4,5)6/h16,20,32H,7-14H2,1-6H3,(H2-,24,25,28,29,30,33)/p+1/t16-,20+/m1/s1
InChIKeyUATORTKDUQSZRV-UZLBHIALSA-O
MW550.65 g/mol
LogP-0.06
Rot. Bonds17

About [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium (PubChem CID 156904737) has the molecular formula C23H40N3O10S+ and a molecular weight of 550.65 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium
PubChem CID156904737
Molecular FormulaC23H40N3O10S+
Molecular Weight550.65 g/mol
Exact Mass550.24
IUPAC Name[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium
SMILESCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C23H39N3O10S/c1-15(27)11-19(31)37-10-9-24-17(28)7-8-25-21(33)20(32)23(2,3)14-35-22(34)36-16(12-18(29)30)13-26(4,5)6/h16,20,32H,7-14H2,1-6H3,(H2-,24,25,28,29,30,33)/p+1/t16-,20+/m1/s1
InChIKeyUATORTKDUQSZRV-UZLBHIALSA-O
XLogP-0.06
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium with MolForge

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Related Compounds

(E)-4-[2-[3-[(4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoic acid
CID 146598319
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
4-O-[(3R)-3-hydroxy-4-[[3-[[3-(3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] 1-O-methyl butanedioate
CID 156904773
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
[(3R)-3-acetyloxy-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] acetate
CID 156904694
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
CID 162512941
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
(2R)-2-hydroxy-N-[3-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-(3-oxobutanoylamino)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethyl-4-(3-oxobutanoylamino)butanamide
CID 53344045
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium (CID 156904737) is [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium is CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium?
The InChIKey is UATORTKDUQSZRV-UZLBHIALSA-O. The full InChI is InChI=1S/C23H39N3O10S/c1-15(27)11-19(31)37-10-9-24-17(28)7-8-25-21(33)20(32)23(2,3)14-35-22(34)36-16(12-18(29)30)13-26(4,5)6/h16,20,32H,7-14H2,1-6H3,(H2-,24,25,28,29,30,33)/p+1/t16-,20+/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium has a molecular weight of 550.65 g/mol, XLogP of -0.06, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutanoylsulfanyl)ethylamino]propyl]amino]butoxy]carbonyloxypropyl]-trimethylazanium is sourced from PubChem (CID 156904737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).