3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid

C19H31N2O13P — CID 129226653

IUPAC3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(O)N1C(=O)OC[C@@H]1C(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1
InChIInChI=1S/C19H31N2O13P/c1-18(2,3)33-17(27)21-11(8-29-16(21)26)15(25)30-10-32-35(28)31-9-19(4,5)13(34-35)14(24)20-7-6-12(22)23/h11,13,17,27H,6-10H2,1-5H3,(H,20,24)(H,22,23)/t11-,13+,17?,35?/m1/s1
InChIKeySBQSDMGGISWFSM-SICSXBQOSA-N
MW526.43 g/mol
LogP0.56
Rot. Bonds10

About 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid

3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (PubChem CID 129226653) has the molecular formula C19H31N2O13P and a molecular weight of 526.43 g/mol. Its IUPAC name is 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
PubChem CID129226653
Molecular FormulaC19H31N2O13P
Molecular Weight526.43 g/mol
Exact Mass526.16
IUPAC Name3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(O)N1C(=O)OC[C@@H]1C(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1
InChIInChI=1S/C19H31N2O13P/c1-18(2,3)33-17(27)21-11(8-29-16(21)26)15(25)30-10-32-35(28)31-9-19(4,5)13(34-35)14(24)20-7-6-12(22)23/h11,13,17,27H,6-10H2,1-5H3,(H,20,24)(H,22,23)/t11-,13+,17?,35?/m1/s1
InChIKeySBQSDMGGISWFSM-SICSXBQOSA-N
XLogP0.56
TPSA196.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4R)-5,5-dimethyl-2-oxo-2-[[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129226649
3-[[(2R)-2-[methoxy-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]phosphoryl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 129226651
3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2lambda5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
CID 129226728
3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl] (4R)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 129226917
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl 4-methyl-1,3-oxazolidine-5-carboxylate
CID 129227086
[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl (4S)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 129227115
3-O-tert-butyl 4-O-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl] (4S)-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 129227116
(2S)-2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360281
(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
CID 137360284
2-[[(4R)-5,5-dimethyl-2-oxo-4-[[3-oxo-3-(2-pyrrolidin-1-ylethoxy)propyl]carbamoyl]-1,3,2lambda5-dioxaphosphinan-2-yl]amino]propanoic acid
CID 137360286
(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
(4S)-4-[[(4R)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 137360289

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (CID 129226653) is 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is CC(C)(C)OC(O)N1C(=O)OC[C@@H]1C(=O)OCOP1(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)O)O1.
What is the InChIKey of 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The InChIKey is SBQSDMGGISWFSM-SICSXBQOSA-N. The full InChI is InChI=1S/C19H31N2O13P/c1-18(2,3)33-17(27)21-11(8-29-16(21)26)15(25)30-10-32-35(28)31-9-19(4,5)13(34-35)14(24)20-7-6-12(22)23/h11,13,17,27H,6-10H2,1-5H3,(H,20,24)(H,22,23)/t11-,13+,17?,35?/m1/s1.
What are the key properties of 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid has a molecular weight of 526.43 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-2-[[(4R)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129226653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).