[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate

C27H34NO2PS — CID 87299159

IUPAC[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCCCCP(OC(=O)[C@@H](N)CCSC)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34NO2PS/c1-3-4-21-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24,25-18-12-7-13-19-25)30-27(29)26(28)20-22-32-2/h5-19,26H,3-4,20-22,28H2,1-2H3/t26-/m0/s1
InChIKeyXLTTWWKKRULHQH-SANMLTNESA-N
MW467.62 g/mol
LogP4.85
Rot. Bonds11

About [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate

[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 87299159) has the molecular formula C27H34NO2PS and a molecular weight of 467.62 g/mol. Its IUPAC name is [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID87299159
Molecular FormulaC27H34NO2PS
Molecular Weight467.62 g/mol
Exact Mass467.20
IUPAC Name[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCCCCP(OC(=O)[C@@H](N)CCSC)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H34NO2PS/c1-3-4-21-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24,25-18-12-7-13-19-25)30-27(29)26(28)20-22-32-2/h5-19,26H,3-4,20-22,28H2,1-2H3/t26-/m0/s1
InChIKeyXLTTWWKKRULHQH-SANMLTNESA-N
XLogP4.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
(2S)-2-amino-4-methylsulfanylbutanoic acid;octadecanoic acid
CID 88596572
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055
[(2S)-2-amino-4-methylsulfanylbutanoyl] tetradecanoate
CID 144607636
[butyl(triphenyl)-λ5-phosphanyl] hydrogen sulfate
CID 139932564
(2-amino-4-methylsulfanylbutanoyl) hexadecanoate;cobalt
CID 88808342
2-amino-4-methylsulfanylbutanoic acid;tetrabutylphosphanium
CID 87299364
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063

Frequently Asked Questions

What is the IUPAC name of [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate (CID 87299159) is [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate is CCCCP(OC(=O)[C@@H](N)CCSC)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is XLTTWWKKRULHQH-SANMLTNESA-N. The full InChI is InChI=1S/C27H34NO2PS/c1-3-4-21-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24,25-18-12-7-13-19-25)30-27(29)26(28)20-22-32-2/h5-19,26H,3-4,20-22,28H2,1-2H3/t26-/m0/s1.
What are the key properties of [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate?
[butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 467.62 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(triphenyl)-λ5-phosphanyl] (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 87299159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).