2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate

C15H24NO4P — CID 126693124

IUPAC2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCCC(C)COC(=O)[C@H](C)N[P@@](C)(=O)Oc1ccccc1
InChIInChI=1S/C15H24NO4P/c1-5-12(2)11-19-15(17)13(3)16-21(4,18)20-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,16,18)/t12?,13-,21-/m0/s1
InChIKeyYQLJCNUWRNAXFC-IFUBYHAASA-N
MW313.33 g/mol
LogP3.46
Rot. Bonds8

About 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate

2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate (PubChem CID 126693124) has the molecular formula C15H24NO4P and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
PubChem CID126693124
Molecular FormulaC15H24NO4P
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
SMILESCCC(C)COC(=O)[C@H](C)N[P@@](C)(=O)Oc1ccccc1
InChIInChI=1S/C15H24NO4P/c1-5-12(2)11-19-15(17)13(3)16-21(4,18)20-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,16,18)/t12?,13-,21-/m0/s1
InChIKeyYQLJCNUWRNAXFC-IFUBYHAASA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 91335783
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenyl)-phenoxyphosphoryl]amino]propanoate
CID 168841280
ethyl (2R)-2-[[phenoxy(propan-2-yl)phosphinothioyl]amino]propanoate
CID 134165823
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
CID 122527443
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
4-[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxy-N-methoxybenzeneamine oxide
CID 163535097
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate (CID 126693124) is 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate is CCC(C)COC(=O)[C@H](C)N[P@@](C)(=O)Oc1ccccc1.
What is the InChIKey of 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is YQLJCNUWRNAXFC-IFUBYHAASA-N. The full InChI is InChI=1S/C15H24NO4P/c1-5-12(2)11-19-15(17)13(3)16-21(4,18)20-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,16,18)/t12?,13-,21-/m0/s1.
What are the key properties of 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate?
2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 313.33 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 126693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).