methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

C27H40N3O12PS — CID 137360551

IUPACmethyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCSC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)OCC1(C)C
InChIInChI=1S/C27H40N3O12PS/c1-18(2)21(30-26(35)38-15-19-9-7-6-8-10-19)24(33)44-14-13-29-25(34)39-17-41-43(36)40-16-27(3,4)22(42-43)23(32)28-12-11-20(31)37-5/h6-10,18,21-22H,11-17H2,1-5H3,(H,28,32)(H,29,34)(H,30,35)/t21-,22-,43?/m0/s1
InChIKeyYEKFLTAYWGDPRI-NKUVSMJLSA-N
MW661.67 g/mol
LogP3.13
Rot. Bonds15

About methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (PubChem CID 137360551) has the molecular formula C27H40N3O12PS and a molecular weight of 661.67 g/mol. Its IUPAC name is methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
PubChem CID137360551
Molecular FormulaC27H40N3O12PS
Molecular Weight661.67 g/mol
Exact Mass661.21
IUPAC Namemethyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCSC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)OCC1(C)C
InChIInChI=1S/C27H40N3O12PS/c1-18(2)21(30-26(35)38-15-19-9-7-6-8-10-19)24(33)44-14-13-29-25(34)39-17-41-43(36)40-16-27(3,4)22(42-43)23(32)28-12-11-20(31)37-5/h6-10,18,21-22H,11-17H2,1-5H3,(H,28,32)(H,29,34)(H,30,35)/t21-,22-,43?/m0/s1
InChIKeyYEKFLTAYWGDPRI-NKUVSMJLSA-N
XLogP3.13
TPSA193.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.67
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(2S,4R)-2-[2-[(2S)-2-amino-3-methylbutanoyl]sulfanylethylcarbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 139351186
benzyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethoxycarbonylamino]propanoate
CID 137360538
methyl 3-[[(4R)-2-(2-acetylsulfanylethylcarbamoyloxymethoxy)-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360572
methyl 3-[[(2S,4R)-5,5-dimethyl-2-oxo-2-phenylmethoxy-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 129226839
methyl 3-[[(4R)-2-[[1-(diethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyloxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate
CID 137360559
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
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
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 4-propan-2-yl-1,3-thiazole-5-carboxylate
CID 137360057
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,5-dimethylpyrazole-3-carboxylate
CID 137360361
[(2S,4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
CID 129227050
[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
[(2S,4R)-5,5-dimethyl-4-[[3-(2-methylsulfonylethoxy)-3-oxopropyl]carbamoyl]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 129218247

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate (CID 137360551) is methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1OP(=O)(OCOC(=O)NCCSC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
The InChIKey is YEKFLTAYWGDPRI-NKUVSMJLSA-N. The full InChI is InChI=1S/C27H40N3O12PS/c1-18(2)21(30-26(35)38-15-19-9-7-6-8-10-19)24(33)44-14-13-29-25(34)39-17-41-43(36)40-16-27(3,4)22(42-43)23(32)28-12-11-20(31)37-5/h6-10,18,21-22H,11-17H2,1-5H3,(H,28,32)(H,29,34)(H,30,35)/t21-,22-,43?/m0/s1.
What are the key properties of methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate has a molecular weight of 661.67 g/mol, XLogP of 3.13, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-5,5-dimethyl-2-[2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]sulfanylethylcarbamoyloxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137360551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).