(4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

C20H32N2O13P+ — CID 137360288

IUPAC(4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OC[C@]2(C(=O)O)COC(=O)N2C(=O)OC(C)(C)C)OCC1(C)C
InChIInChI=1S/C20H31N2O13P/c1-18(2,3)34-17(28)22-16(27)31-10-20(22,15(25)26)11-33-36(29)32-9-19(4,5)13(35-36)14(24)21-8-7-12(23)30-6/h13,29H,7-11H2,1-6H3,(H-,21,24,25,26)/p+1/t13-,20-,36?/m0/s1
InChIKeyOTSXTYVXZHNKIZ-DJPWXPLESA-O
MW539.45 g/mol
LogP1.00
Rot. Bonds8

About (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 137360288) has the molecular formula C20H32N2O13P+ and a molecular weight of 539.45 g/mol. Its IUPAC name is (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID137360288
Molecular FormulaC20H32N2O13P+
Molecular Weight539.45 g/mol
Exact Mass539.16
IUPAC Name(4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(OC[C@]2(C(=O)O)COC(=O)N2C(=O)OC(C)(C)C)OCC1(C)C
InChIInChI=1S/C20H31N2O13P/c1-18(2,3)34-17(28)22-16(27)31-10-20(22,15(25)26)11-33-36(29)32-9-19(4,5)13(35-36)14(24)21-8-7-12(23)30-6/h13,29H,7-11H2,1-6H3,(H-,21,24,25,26)/p+1/t13-,20-,36?/m0/s1
InChIKeyOTSXTYVXZHNKIZ-DJPWXPLESA-O
XLogP1.00
TPSA196.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 137360288) is (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(OC[C@]2(C(=O)O)COC(=O)N2C(=O)OC(C)(C)C)OCC1(C)C.
What is the InChIKey of (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is OTSXTYVXZHNKIZ-DJPWXPLESA-O. The full InChI is InChI=1S/C20H31N2O13P/c1-18(2,3)34-17(28)22-16(27)31-10-20(22,15(25)26)11-33-36(29)32-9-19(4,5)13(35-36)14(24)21-8-7-12(23)30-6/h13,29H,7-11H2,1-6H3,(H-,21,24,25,26)/p+1/t13-,20-,36?/m0/s1.
What are the key properties of (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 539.45 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 137360288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).