methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate

C22H28NO3PS — CID 10788125

IUPACmethyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@@H](C)P(=S)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C22H28NO3PS/c1-16(2)21(22(25)26-4)23-20(24)15-17(3)27(28,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16-17,21H,15H2,1-4H3,(H,23,24)/t17-,21+/m1/s1
InChIKeyOSWDMZBEIOHSEW-UTKZUKDTSA-N
MW417.51 g/mol
LogP3.21
Rot. Bonds8

About methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate (PubChem CID 10788125) has the molecular formula C22H28NO3PS and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate
PubChem CID10788125
Molecular FormulaC22H28NO3PS
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Namemethyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)C[C@@H](C)P(=S)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C22H28NO3PS/c1-16(2)21(22(25)26-4)23-20(24)15-17(3)27(28,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16-17,21H,15H2,1-4H3,(H,23,24)/t17-,21+/m1/s1
InChIKeyOSWDMZBEIOHSEW-UTKZUKDTSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate (CID 10788125) is methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)C[C@@H](C)P(=S)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is OSWDMZBEIOHSEW-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H28NO3PS/c1-16(2)21(22(25)26-4)23-20(24)15-17(3)27(28,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16-17,21H,15H2,1-4H3,(H,23,24)/t17-,21+/m1/s1.
What are the key properties of methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 417.51 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R)-3-diphenylphosphinothioylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 10788125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).