propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

C12H22ClNO6P+ — CID 90301191

IUPACpropan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(Cl)OCC1(C)C
InChIInChI=1S/C12H21ClNO6P/c1-8(2)19-9(15)5-6-14-11(16)10-12(3,4)7-18-21(13,17)20-10/h8,10,17H,5-7H2,1-4H3/p+1/t10-,21?/m0/s1
InChIKeyOVXVEHYJQGPIMY-LPOBJOOYSA-O
MW342.74 g/mol
LogP1.79
Rot. Bonds5

About propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (PubChem CID 90301191) has the molecular formula C12H22ClNO6P+ and a molecular weight of 342.74 g/mol. Its IUPAC name is propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
PubChem CID90301191
Molecular FormulaC12H22ClNO6P+
Molecular Weight342.74 g/mol
Exact Mass342.09
IUPAC Namepropan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(Cl)OCC1(C)C
InChIInChI=1S/C12H21ClNO6P/c1-8(2)19-9(15)5-6-14-11(16)10-12(3,4)7-18-21(13,17)20-10/h8,10,17H,5-7H2,1-4H3/p+1/t10-,21?/m0/s1
InChIKeyOVXVEHYJQGPIMY-LPOBJOOYSA-O
XLogP1.79
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (CID 90301191) is propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)[C@@H]1O[P+](O)(Cl)OCC1(C)C.
What is the InChIKey of propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The InChIKey is OVXVEHYJQGPIMY-LPOBJOOYSA-O. The full InChI is InChI=1S/C12H21ClNO6P/c1-8(2)19-9(15)5-6-14-11(16)10-12(3,4)7-18-21(13,17)20-10/h8,10,17H,5-7H2,1-4H3/p+1/t10-,21?/m0/s1.
What are the key properties of propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate has a molecular weight of 342.74 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(4R)-2-chloro-2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 90301191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).