methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

C15H28N2O7P+ — CID 137360512

IUPACmethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(NCC2CCCO2)OCC1(C)C
InChIInChI=1S/C15H27N2O7P/c1-15(2)10-23-25(20,17-9-11-5-4-8-22-11)24-13(15)14(19)16-7-6-12(18)21-3/h11,13,17,20H,4-10H2,1-3H3/p+1/t11?,13-,25?/m0/s1
InChIKeyBLZMROKCTVSUMK-OSIROYDQSA-O
MW379.37 g/mol
LogP0.55
Rot. Bonds7

About methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate

methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (PubChem CID 137360512) has the molecular formula C15H28N2O7P+ and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
PubChem CID137360512
Molecular FormulaC15H28N2O7P+
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC Namemethyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1O[P+](O)(NCC2CCCO2)OCC1(C)C
InChIInChI=1S/C15H27N2O7P/c1-15(2)10-23-25(20,17-9-11-5-4-8-22-11)24-13(15)14(19)16-7-6-12(18)21-3/h11,13,17,20H,4-10H2,1-3H3/p+1/t11?,13-,25?/m0/s1
InChIKeyBLZMROKCTVSUMK-OSIROYDQSA-O
XLogP0.55
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188
methyl 3-[[2-(oxolan-2-ylmethylamino)acetyl]amino]propanoate;hydrochloride
CID 119726630
pyrazin-2-ylmethyl (2R)-2-[[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoate
CID 137359860
[(4R)-2-hydroxy-4-[(3-methoxy-3-oxopropyl)carbamoyl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl]oxymethyl 1,2-thiazole-5-carboxylate
CID 129218145
methyl 3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111408003
methyl 4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoate
CID 110731234
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
methyl 3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 62733314
(2S)-2-[[(4R)-2-hydroxy-5,5-dimethyl-4-[[3-oxo-3-(pyridin-4-ylmethoxy)propyl]carbamoyl]-1,3,2-dioxaphosphinan-2-ium-2-yl]amino]propanoic acid
CID 137359856
3-(methylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 54773627
N-(2-methoxyethyl)-N'-(oxolan-2-ylmethyl)propanediamide
CID 108943055
methyl 6-(oxolane-2-carbonylamino)hexanoate
CID 43404498

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate (CID 137360512) is methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1O[P+](O)(NCC2CCCO2)OCC1(C)C.
What is the InChIKey of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
The InChIKey is BLZMROKCTVSUMK-OSIROYDQSA-O. The full InChI is InChI=1S/C15H27N2O7P/c1-15(2)10-23-25(20,17-9-11-5-4-8-22-11)24-13(15)14(19)16-7-6-12(18)21-3/h11,13,17,20H,4-10H2,1-3H3/p+1/t11?,13-,25?/m0/s1.
What are the key properties of methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate?
methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate has a molecular weight of 379.37 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-2-hydroxy-5,5-dimethyl-2-(oxolan-2-ylmethylamino)-1,3,2-dioxaphosphinan-2-ium-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137360512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).