methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C14H27N2O6P — CID 172578385

IUPACmethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)N[C@@H](C)C(=O)OC
InChIInChI=1S/C14H27N2O6P/c1-10(9-17)7-6-8-23(20,15-11(2)13(18)21-4)16-12(3)14(19)22-5/h7,11-12,17H,6,8-9H2,1-5H3,(H2,15,16,20)/b10-7+/t11-,12-/m0/s1
InChIKeyAEJJQVRIKFUQBP-SKWDFFSCSA-N
MW350.35 g/mol
LogP0.81
Rot. Bonds10

About methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 172578385) has the molecular formula C14H27N2O6P and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID172578385
Molecular FormulaC14H27N2O6P
Molecular Weight350.35 g/mol
Exact Mass350.16
IUPAC Namemethyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCOC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)N[C@@H](C)C(=O)OC
InChIInChI=1S/C14H27N2O6P/c1-10(9-17)7-6-8-23(20,15-11(2)13(18)21-4)16-12(3)14(19)22-5/h7,11-12,17H,6,8-9H2,1-5H3,(H2,15,16,20)/b10-7+/t11-,12-/m0/s1
InChIKeyAEJJQVRIKFUQBP-SKWDFFSCSA-N
XLogP0.81
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 172578385) is methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is AEJJQVRIKFUQBP-SKWDFFSCSA-N. The full InChI is InChI=1S/C14H27N2O6P/c1-10(9-17)7-6-8-23(20,15-11(2)13(18)21-4)16-12(3)14(19)22-5/h7,11-12,17H,6,8-9H2,1-5H3,(H2,15,16,20)/b10-7+/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 350.35 g/mol, XLogP of 0.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 172578385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).