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

C16H29N2O10PS — CID 151349739

IUPACmethyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C16H29N2O10PS/c1-16(2,10-28-29(24,25)26)14(22)15(23)18-7-6-11(19)17-8-9-30-13(21)5-4-12(20)27-3/h14,22H,4-10H2,1-3H3,(H,17,19)(H,18,23)(H2,24,25,26)/t14-/m0/s1
InChIKeyOMFPVKRVWLDKAY-AWEZNQCLSA-N
MW472.45 g/mol
LogP-0.68
Rot. Bonds14

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

methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate (PubChem CID 151349739) has the molecular formula C16H29N2O10PS and a molecular weight of 472.45 g/mol. Its IUPAC name is methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
PubChem CID151349739
Molecular FormulaC16H29N2O10PS
Molecular Weight472.45 g/mol
Exact Mass472.13
IUPAC Namemethyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C16H29N2O10PS/c1-16(2,10-28-29(24,25)26)14(22)15(23)18-7-6-11(19)17-8-9-30-13(21)5-4-12(20)27-3/h14,22H,4-10H2,1-3H3,(H,17,19)(H,18,23)(H2,24,25,26)/t14-/m0/s1
InChIKeyOMFPVKRVWLDKAY-AWEZNQCLSA-N
XLogP-0.68
TPSA188.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
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
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
CID 156904733
[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-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
[(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
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147
[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)-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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate (CID 151349739) is methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate is COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O.
What is the InChIKey of methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate?
The InChIKey is OMFPVKRVWLDKAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N2O10PS/c1-16(2,10-28-29(24,25)26)14(22)15(23)18-7-6-11(19)17-8-9-30-13(21)5-4-12(20)27-3/h14,22H,4-10H2,1-3H3,(H,17,19)(H,18,23)(H2,24,25,26)/t14-/m0/s1.
What are the key properties of methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate?
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate has a molecular weight of 472.45 g/mol, XLogP of -0.68, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate is sourced from PubChem (CID 151349739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).