[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid

C12H22N3O6PS — CID 22806341

IUPAC[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](C)P(=O)(O)O
InChIInChI=1S/C12H22N3O6PS/c1-7(22(19,20)21)13-11(17)9(5-6-23-2)15-12(18)8-3-4-10(16)14-8/h7-9H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,15,18)(H2,19,20,21)/t7-,8+,9+/m1/s1
InChIKeyJFPYVIUWBWIUQV-VGMNWLOBSA-N
MW367.36 g/mol
LogP-0.86
Rot. Bonds8

About [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid

[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid (PubChem CID 22806341) has the molecular formula C12H22N3O6PS and a molecular weight of 367.36 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid
PubChem CID22806341
Molecular FormulaC12H22N3O6PS
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](C)P(=O)(O)O
InChIInChI=1S/C12H22N3O6PS/c1-7(22(19,20)21)13-11(17)9(5-6-23-2)15-12(18)8-3-4-10(16)14-8/h7-9H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,15,18)(H2,19,20,21)/t7-,8+,9+/m1/s1
InChIKeyJFPYVIUWBWIUQV-VGMNWLOBSA-N
XLogP-0.86
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid
CID 22806340
N-(4-ethylsulfanylbutan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 71993237
(2S)-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 11105798
4-methyl-2-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 104769141
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 21126444
5-amino-2-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 75097643
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-trimethylsilylamino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 11764011
(2S)-2-[[(2S)-2-[(2S,3S)-3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22866930
(2R)-N-[(2R)-1-aminopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 104872886
(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 70530537
(2R)-5-oxo-N-pent-4-yn-2-ylpyrrolidine-2-carboxamide
CID 103709621
5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 57255275

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid (CID 22806341) is [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid is CSCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](C)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid?
The InChIKey is JFPYVIUWBWIUQV-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H22N3O6PS/c1-7(22(19,20)21)13-11(17)9(5-6-23-2)15-12(18)8-3-4-10(16)14-8/h7-9H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,15,18)(H2,19,20,21)/t7-,8+,9+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid?
[(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid has a molecular weight of 367.36 g/mol, XLogP of -0.86, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-methylsulfanyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 22806341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).