ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate

C25H27ClNO3P — CID 102027658

IUPACethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClNO3P/c1-4-30-24(28)19(2)25(3,20-15-17-21(26)18-16-20)27-31(29,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,4H2,1-3H3,(H,27,29)/t19-,25+/m1/s1
InChIKeyXEBDJVGRVSGLRE-CLOONOSVSA-N
MW455.92 g/mol
LogP5.27
Rot. Bonds8

About ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate

ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate (PubChem CID 102027658) has the molecular formula C25H27ClNO3P and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate
PubChem CID102027658
Molecular FormulaC25H27ClNO3P
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC Nameethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClNO3P/c1-4-30-24(28)19(2)25(3,20-15-17-21(26)18-16-20)27-31(29,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,4H2,1-3H3,(H,27,29)/t19-,25+/m1/s1
InChIKeyXEBDJVGRVSGLRE-CLOONOSVSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate
CID 135003944
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
(4S,5R)-5-(diphenylphosphorylamino)-5-phenylhexane-1,4-diol
CID 102494361
(4R,5S)-5-(diphenylphosphorylamino)-5-phenylhexane-1,4-diol
CID 102204154
(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one
CID 102494360
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
ethyl (2S)-3-(4-chlorophenyl)-3-(2-hydroxyanilino)-2-methylpropanoate
CID 11359547
1-[butyl(phenyl)phosphoryl]-4-chlorobenzene
CID 134968040
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate?
The IUPAC name of ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate (CID 102027658) is ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate?
The canonical SMILES for ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate is CCOC(=O)[C@@H](C)[C@](C)(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate?
The InChIKey is XEBDJVGRVSGLRE-CLOONOSVSA-N. The full InChI is InChI=1S/C25H27ClNO3P/c1-4-30-24(28)19(2)25(3,20-15-17-21(26)18-16-20)27-31(29,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-19H,4H2,1-3H3,(H,27,29)/t19-,25+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate?
ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate has a molecular weight of 455.92 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-chlorophenyl)-3-(diphenylphosphorylamino)-2-methylbutanoate is sourced from PubChem (CID 102027658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).