2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid

C18H32N3O8PS — CID 146225969

IUPAC2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(NC(C(=O)O)C(C)C)OCC1(C)C
InChIInChI=1S/C18H32N3O8PS/c1-11(2)14(17(25)26)21-30(27)28-10-18(4,5)15(29-30)16(24)20-7-6-13(23)19-8-9-31-12(3)22/h11,14-15H,6-10H2,1-5H3,(H,19,23)(H,20,24)(H,21,27)(H,25,26)/t14?,15-,30+/m0/s1
InChIKeyGSYQAKVCWLYSAB-LQJVFZQPSA-N
MW481.51 g/mol
LogP1.14
Rot. Bonds11

About 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid

2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 146225969) has the molecular formula C18H32N3O8PS and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
PubChem CID146225969
Molecular FormulaC18H32N3O8PS
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(NC(C(=O)O)C(C)C)OCC1(C)C
InChIInChI=1S/C18H32N3O8PS/c1-11(2)14(17(25)26)21-30(27)28-10-18(4,5)15(29-30)16(24)20-7-6-13(23)19-8-9-31-12(3)22/h11,14-15H,6-10H2,1-5H3,(H,19,23)(H,20,24)(H,21,27)(H,25,26)/t14?,15-,30+/m0/s1
InChIKeyGSYQAKVCWLYSAB-LQJVFZQPSA-N
XLogP1.14
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4R)-5,5-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid
CID 137360278
2-[[(2R,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360517
2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 134210564
[2-[[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]-2-methylpropyl] acetate
CID 134225063
[(4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 153275924
methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360572
2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-[(3R)-oxolan-3-yl]oxypropyl]carbamoyl]-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360656
[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-2-methylpyrazolidine-3-carboxylate
CID 148561346
methyl 4-oxo-4-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]butanoate
CID 162512945
[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
CID 146225992
2-phenylethyl (2S)-2-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]propanoate
CID 129226639
3-[5,5-dimethyl-2-[2-oxo-2-[2-[3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoylamino]ethylsulfanyl]ethyl]-1,3-dioxan-2-yl]propanoic acid
CID 151655517

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid (CID 146225969) is 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid is CC(=O)SCCNC(=O)CCNC(=O)[C@@H]1O[P@@](=O)(NC(C(=O)O)C(C)C)OCC1(C)C.
What is the InChIKey of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is GSYQAKVCWLYSAB-LQJVFZQPSA-N. The full InChI is InChI=1S/C18H32N3O8PS/c1-11(2)14(17(25)26)21-30(27)28-10-18(4,5)15(29-30)16(24)20-7-6-13(23)19-8-9-31-12(3)22/h11,14-15H,6-10H2,1-5H3,(H,19,23)(H,20,24)(H,21,27)(H,25,26)/t14?,15-,30+/m0/s1.
What are the key properties of 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid?
2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 481.51 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 146225969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).