propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate

C15H24NO3PS — CID 144985293

IUPACpropan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate
SMILESCC(C)OC(=O)C(C)C(C)(S)NP(C)Oc1ccccc1
InChIInChI=1S/C15H24NO3PS/c1-11(2)18-14(17)12(3)15(4,21)16-20(5)19-13-9-7-6-8-10-13/h6-12,16,21H,1-5H3
InChIKeyPGUWWLMIAWUZJR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.83
Rot. Bonds7

About propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate

propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate (PubChem CID 144985293) has the molecular formula C15H24NO3PS and a molecular weight of 329.40 g/mol. Its IUPAC name is propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate
PubChem CID144985293
Molecular FormulaC15H24NO3PS
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Namepropan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate
SMILESCC(C)OC(=O)C(C)C(C)(S)NP(C)Oc1ccccc1
InChIInChI=1S/C15H24NO3PS/c1-11(2)18-14(17)12(3)15(4,21)16-20(5)19-13-9-7-6-8-10-13/h6-12,16,21H,1-5H3
InChIKeyPGUWWLMIAWUZJR-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;propan-2-yl (2R)-2-[[methyl(phenoxy)phosphanyl]amino]propanoate
CID 144948822
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
propan-2-yl (2S)-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 58463507
propan-2-yl 2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 72578666
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl 2-amino-3-phenoxypropanoate
CID 123209648
2,2-dimethyl-N-phenoxypropanamide
CID 20584483
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
propan-2-yl (2R)-2-[[phenoxy(1-sulfanylpropan-2-yl)phosphinothioyl]amino]propanoate
CID 126586789

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate?
The IUPAC name of propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate (CID 144985293) is propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate is CC(C)OC(=O)C(C)C(C)(S)NP(C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate?
The InChIKey is PGUWWLMIAWUZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO3PS/c1-11(2)18-14(17)12(3)15(4,21)16-20(5)19-13-9-7-6-8-10-13/h6-12,16,21H,1-5H3.
What are the key properties of propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate?
propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate has a molecular weight of 329.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-3-[[methyl(phenoxy)phosphanyl]amino]-3-sulfanylbutanoate is sourced from PubChem (CID 144985293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).