[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate

C18H31N3O9P+ — CID 137360627

IUPAC[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H](C)C(=O)OC[C@H]2CCC(=O)N2)OCC1(C)C
InChIInChI=1S/C18H30N3O9P/c1-11(17(25)28-9-12-5-6-13(22)20-12)21-31(26)29-10-18(2,3)15(30-31)16(24)19-8-7-14(23)27-4/h11-12,15,21,26H,5-10H2,1-4H3,(H-,19,20,22,24)/p+1/t11-,12+,15-,31?/m0/s1
InChIKeyWHKLFYIVRRYAIY-TUZVXUHYSA-O
MW464.43 g/mol
LogP-0.42
Rot. Bonds9

About [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate

[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate (PubChem CID 137360627) has the molecular formula C18H31N3O9P+ and a molecular weight of 464.43 g/mol. Its IUPAC name is [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate.

Molecular Properties

Compound Name[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
PubChem CID137360627
Molecular FormulaC18H31N3O9P+
Molecular Weight464.43 g/mol
Exact Mass464.18
IUPAC Name[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H](C)C(=O)OC[C@H]2CCC(=O)N2)OCC1(C)C
InChIInChI=1S/C18H30N3O9P/c1-11(17(25)28-9-12-5-6-13(22)20-12)21-31(26)29-10-18(2,3)15(30-31)16(24)19-8-7-14(23)27-4/h11-12,15,21,26H,5-10H2,1-4H3,(H-,19,20,22,24)/p+1/t11-,12+,15-,31?/m0/s1
InChIKeyWHKLFYIVRRYAIY-TUZVXUHYSA-O
XLogP-0.42
TPSA161.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
The IUPAC name of [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate (CID 137360627) is [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate.
What is the SMILES notation for [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
The canonical SMILES for [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(N[C@@H](C)C(=O)OC[C@H]2CCC(=O)N2)OCC1(C)C.
What is the InChIKey of [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
The InChIKey is WHKLFYIVRRYAIY-TUZVXUHYSA-O. The full InChI is InChI=1S/C18H30N3O9P/c1-11(17(25)28-9-12-5-6-13(22)20-12)21-31(26)29-10-18(2,3)15(30-31)16(24)19-8-7-14(23)27-4/h11-12,15,21,26H,5-10H2,1-4H3,(H-,19,20,22,24)/p+1/t11-,12+,15-,31?/m0/s1.
What are the key properties of [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate?
[(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate has a molecular weight of 464.43 g/mol, XLogP of -0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxopyrrolidin-2-yl]methyl (2S)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate is sourced from PubChem (CID 137360627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).