dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate

C17H31N2O11PS — CID 156904733

IUPACdimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
SMILESCOC(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O)C(=O)OC
InChIInChI=1S/C17H31N2O11PS/c1-17(2,10-30-31(25,26)27)14(22)15(23)19-6-5-12(20)18-7-8-32-11(16(24)29-4)9-13(21)28-3/h11,14,22H,5-10H2,1-4H3,(H,18,20)(H,19,23)(H2,25,26,27)/t11?,14-/m0/s1
InChIKeyWBFSCHRMAULRNL-IAXJKZSUSA-N
MW502.48 g/mol
LogP-1.06
Rot. Bonds15

About dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate

dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate (PubChem CID 156904733) has the molecular formula C17H31N2O11PS and a molecular weight of 502.48 g/mol. Its IUPAC name is dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
PubChem CID156904733
Molecular FormulaC17H31N2O11PS
Molecular Weight502.48 g/mol
Exact Mass502.14
IUPAC Namedimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
SMILESCOC(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O)C(=O)OC
InChIInChI=1S/C17H31N2O11PS/c1-17(2,10-30-31(25,26)27)14(22)15(23)19-6-5-12(20)18-7-8-32-11(16(24)29-4)9-13(21)28-3/h11,14,22H,5-10H2,1-4H3,(H,18,20)(H,19,23)(H2,25,26,27)/t11?,14-/m0/s1
InChIKeyWBFSCHRMAULRNL-IAXJKZSUSA-N
XLogP-1.06
TPSA197.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233
[3-hydroxy-4-[[3-[2-[(3E)-3-methoxyiminobutyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 129099257
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
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[[(2S)-2-sulfanyloctanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 176730581
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butyl] phosphate
CID 119058171
[(3R)-4-[[3-(2-dodecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
CID 119058168

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate?
The IUPAC name of dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate (CID 156904733) is dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate.
What is the SMILES notation for dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate?
The canonical SMILES for dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate is COC(=O)CC(SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate?
The InChIKey is WBFSCHRMAULRNL-IAXJKZSUSA-N. The full InChI is InChI=1S/C17H31N2O11PS/c1-17(2,10-30-31(25,26)27)14(22)15(23)19-6-5-12(20)18-7-8-32-11(16(24)29-4)9-13(21)28-3/h11,14,22H,5-10H2,1-4H3,(H,18,20)(H,19,23)(H2,25,26,27)/t11?,14-/m0/s1.
What are the key properties of dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate?
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate has a molecular weight of 502.48 g/mol, XLogP of -1.06, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate is sourced from PubChem (CID 156904733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).