methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid

C13H24NO7P — CID 87306600

IUPACmethyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
SMILESCC(C)C(=O)O[C@@H](OC(=O)NCC(=O)CP(C)(=O)O)C(C)C
InChIInChI=1S/C13H24NO7P/c1-8(2)11(16)20-12(9(3)4)21-13(17)14-6-10(15)7-22(5,18)19/h8-9,12H,6-7H2,1-5H3,(H,14,17)(H,18,19)/t12-/m0/s1
InChIKeyQNPKEKIZAWUXEE-LBPRGKRZSA-N
MW337.31 g/mol
LogP1.36
Rot. Bonds8

About methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid

methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid (PubChem CID 87306600) has the molecular formula C13H24NO7P and a molecular weight of 337.31 g/mol. Its IUPAC name is methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid.

Molecular Properties

Compound Namemethyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
PubChem CID87306600
Molecular FormulaC13H24NO7P
Molecular Weight337.31 g/mol
Exact Mass337.13
IUPAC Namemethyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
SMILESCC(C)C(=O)O[C@@H](OC(=O)NCC(=O)CP(C)(=O)O)C(C)C
InChIInChI=1S/C13H24NO7P/c1-8(2)11(16)20-12(9(3)4)21-13(17)14-6-10(15)7-22(5,18)19/h8-9,12H,6-7H2,1-5H3,(H,14,17)(H,18,19)/t12-/m0/s1
InChIKeyQNPKEKIZAWUXEE-LBPRGKRZSA-N
XLogP1.36
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
CID 173052886
[(2R)-2-fluoro-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propyl]phosphonous acid
CID 91366533
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
CID 87295524
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
CID 66662832
butyl-[3-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]-2-oxopropyl]phosphinic acid
CID 87459395
(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172426
methyl(2-methylpropanoyloxy)phosphinic acid
CID 118185294
methyl-[1-(2-methylpropanoyloxy)ethoxy]phosphinic acid
CID 159625689
[1-[[N-(2-methoxy-2-oxoethyl)-N-methylcarbamimidoyl]carbamoyloxy]-2-methylpropyl] 2-methylpropanoate
CID 140520556
(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172810

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid?
The IUPAC name of methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid (CID 87306600) is methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid.
What is the SMILES notation for methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid?
The canonical SMILES for methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid is CC(C)C(=O)O[C@@H](OC(=O)NCC(=O)CP(C)(=O)O)C(C)C.
What is the InChIKey of methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid?
The InChIKey is QNPKEKIZAWUXEE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24NO7P/c1-8(2)11(16)20-12(9(3)4)21-13(17)14-6-10(15)7-22(5,18)19/h8-9,12H,6-7H2,1-5H3,(H,14,17)(H,18,19)/t12-/m0/s1.
What are the key properties of methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid?
methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid has a molecular weight of 337.31 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid is sourced from PubChem (CID 87306600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).