(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid

C21H36N2O8S — CID 155145327

IUPAC(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
SMILESCC(=O)OCCCC(=O)SC[C@@H](C(=O)O)C(N)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C21H36N2O8S/c1-13(24)29-10-6-7-16(25)32-11-14(19(27)28)15(22)8-9-23-18(26)17-20(2,3)12-30-21(4,5)31-17/h14-15,17H,6-12,22H2,1-5H3,(H,23,26)(H,27,28)/t14-,15?,17+/m1/s1
InChIKeySNGOOSFAUNNREO-BZEOVNSFSA-N
MW476.59 g/mol
LogP1.30
Rot. Bonds12

About (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid

(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid (PubChem CID 155145327) has the molecular formula C21H36N2O8S and a molecular weight of 476.59 g/mol. Its IUPAC name is (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
PubChem CID155145327
Molecular FormulaC21H36N2O8S
Molecular Weight476.59 g/mol
Exact Mass476.22
IUPAC Name(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
SMILESCC(=O)OCCCC(=O)SC[C@@H](C(=O)O)C(N)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C
InChIInChI=1S/C21H36N2O8S/c1-13(24)29-10-6-7-16(25)32-11-14(19(27)28)15(22)8-9-23-18(26)17-20(2,3)12-30-21(4,5)31-17/h14-15,17H,6-12,22H2,1-5H3,(H,23,26)(H,27,28)/t14-,15?,17+/m1/s1
InChIKeySNGOOSFAUNNREO-BZEOVNSFSA-N
XLogP1.30
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145205
3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 18938517
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
methyl 2-[[2-hydroxy-4-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]butanoyl]amino]acetate
CID 118353366
3-(2-propan-2-ylheptadecanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 19893722
3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 23174353
[2-(2-hexyldecanoyloxy)-3-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoyloxy]propyl] 2-hexyldecanoate
CID 171758256
S-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]prop-2-enoylamino]ethyl] 4-acetamidobutanethioate
CID 162512942
5-(tetradecanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
CID 67794982
(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 118353369
3-[[(Z)-octadec-9-enoyl]amino]propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 67794546

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid (CID 155145327) is (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid is CC(=O)OCCCC(=O)SC[C@@H](C(=O)O)C(N)CCNC(=O)[C@@H]1OC(C)(C)OCC1(C)C.
What is the InChIKey of (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
The InChIKey is SNGOOSFAUNNREO-BZEOVNSFSA-N. The full InChI is InChI=1S/C21H36N2O8S/c1-13(24)29-10-6-7-16(25)32-11-14(19(27)28)15(22)8-9-23-18(26)17-20(2,3)12-30-21(4,5)31-17/h14-15,17H,6-12,22H2,1-5H3,(H,23,26)(H,27,28)/t14-,15?,17+/m1/s1.
What are the key properties of (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid has a molecular weight of 476.59 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155145327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).