methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate

C33H35N2O3P — CID 98091048

IUPACmethyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](N[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C33H35N2O3P/c1-23(2)30(33(37)38-4)35-31(32(36)34-25-21-19-24(3)20-22-25)28-17-11-12-18-29(28)39(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-23,30-31,35H,1-4H3,(H,34,36)/t30-,31-/m0/s1
InChIKeyDDQNGUIWYSMSQT-CONSDPRKSA-N
MW538.63 g/mol
LogP5.22
Rot. Bonds10

About methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate (PubChem CID 98091048) has the molecular formula C33H35N2O3P and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate
PubChem CID98091048
Molecular FormulaC33H35N2O3P
Molecular Weight538.63 g/mol
Exact Mass538.24
IUPAC Namemethyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](N[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C33H35N2O3P/c1-23(2)30(33(37)38-4)35-31(32(36)34-25-21-19-24(3)20-22-25)28-17-11-12-18-29(28)39(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-23,30-31,35H,1-4H3,(H,34,36)/t30-,31-/m0/s1
InChIKeyDDQNGUIWYSMSQT-CONSDPRKSA-N
XLogP5.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-ethyl-1-(4-methylanilino)-1-oxopentan-2-yl]amino]-3-methylbutanoate
CID 101353213
N'-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-N-(4-methylphenyl)oxamide
CID 176914678
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43414590
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606236
N-(4-methylphenyl)-2-phenoxypropanamide
CID 4639701
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate (CID 98091048) is methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate is COC(=O)[C@@H](N[C@H](C(=O)Nc1ccc(C)cc1)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate?
The InChIKey is DDQNGUIWYSMSQT-CONSDPRKSA-N. The full InChI is InChI=1S/C33H35N2O3P/c1-23(2)30(33(37)38-4)35-31(32(36)34-25-21-19-24(3)20-22-25)28-17-11-12-18-29(28)39(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-23,30-31,35H,1-4H3,(H,34,36)/t30-,31-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate has a molecular weight of 538.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S)-1-(2-diphenylphosphanylphenyl)-2-(4-methylanilino)-2-oxoethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 98091048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).