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

C19H29N2O13P — CID 129226728

IUPAC3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-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/C19H29N2O13P/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/h11,13H,6-10H2,1-5H3,(H,20,24)(H,22,23)/t11-,13-,35?/m0/s1
InChIKeyVHNRPIBZDTXESR-NCBTWBMISA-N
MW524.42 g/mol
LogP1.40
Rot. Bonds8

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

3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (PubChem CID 129226728) has the molecular formula C19H29N2O13P and a molecular weight of 524.42 g/mol. Its IUPAC name is 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid
PubChem CID129226728
Molecular FormulaC19H29N2O13P
Molecular Weight524.42 g/mol
Exact Mass524.14
IUPAC Name3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-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/C19H29N2O13P/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/h11,13H,6-10H2,1-5H3,(H,20,24)(H,22,23)/t11-,13-,35?/m0/s1
InChIKeyVHNRPIBZDTXESR-NCBTWBMISA-N
XLogP1.40
TPSA193.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid (CID 129226728) is 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-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)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
The InChIKey is VHNRPIBZDTXESR-NCBTWBMISA-N. The full InChI is InChI=1S/C19H29N2O13P/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/h11,13H,6-10H2,1-5H3,(H,20,24)(H,22,23)/t11-,13-,35?/m0/s1.
What are the key properties of 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid?
3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid has a molecular weight of 524.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-5,5-dimethyl-2-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1,3-oxazolidine-4-carbonyl]oxymethoxy]-2-oxo-1,3,2λ5-dioxaphosphinane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129226728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).