methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate

C34H44NO5P — CID 67649039

IUPACmethyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)C(CC(C)C)CP(=O)(CCCCc1ccccc1)OC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H44NO5P/c1-26(2)24-31(25-41(38,40-5)23-13-12-16-28-14-8-6-9-15-28)33(36)35(27(3)34(37)39-4)32-21-19-30(20-22-32)29-17-10-7-11-18-29/h6-11,14-15,17-22,26-27,31H,12-13,16,23-25H2,1-5H3/t27-,31?,41?/m0/s1
InChIKeyGUSXYEWGVVGCSC-LGZWHMSCSA-N
MW577.70 g/mol
LogP7.86
Rot. Bonds15

About methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate

methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate (PubChem CID 67649039) has the molecular formula C34H44NO5P and a molecular weight of 577.70 g/mol. Its IUPAC name is methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
PubChem CID67649039
Molecular FormulaC34H44NO5P
Molecular Weight577.70 g/mol
Exact Mass577.30
IUPAC Namemethyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)C(CC(C)C)CP(=O)(CCCCc1ccccc1)OC)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H44NO5P/c1-26(2)24-31(25-41(38,40-5)23-13-12-16-28-14-8-6-9-15-28)33(36)35(27(3)34(37)39-4)32-21-19-30(20-22-32)29-17-10-7-11-18-29/h6-11,14-15,17-22,26-27,31H,12-13,16,23-25H2,1-5H3/t27-,31?,41?/m0/s1
InChIKeyGUSXYEWGVVGCSC-LGZWHMSCSA-N
XLogP7.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(N-[2-[[(1-amino-2-oxo-2-phenylmethoxyethyl)-methoxyphosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
CID 70141432
disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid
CID 173314531
2-[[[3-(benzylamino)phenyl]methyl-methoxyphosphoryl]methyl]-N-(4-methoxyphenyl)-4-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]pentanamide
CID 70290252
(2S)-2-[[(2S)-1-(N-[(1S)-1-carboxyethyl]-4-phenylanilino)-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 67649110
methyl 3-[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoate
CID 67908233
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
3-[methoxy(pentyl)phosphoryl]propylbenzene
CID 11173209
methyl 2-[methyl(phenyl)carbamoyl]-5-phenylpentanoate
CID 122388738
(2S)-2-[[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]amino]-4-methylpentanoic acid
CID 54482979
(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
CID 67676423
benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 67863540
methyl 2-amino-6-phenylhexanoate
CID 76830671

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate (CID 67649039) is methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate is COC(=O)[C@H](C)N(C(=O)C(CC(C)C)CP(=O)(CCCCc1ccccc1)OC)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
The InChIKey is GUSXYEWGVVGCSC-LGZWHMSCSA-N. The full InChI is InChI=1S/C34H44NO5P/c1-26(2)24-31(25-41(38,40-5)23-13-12-16-28-14-8-6-9-15-28)33(36)35(27(3)34(37)39-4)32-21-19-30(20-22-32)29-17-10-7-11-18-29/h6-11,14-15,17-22,26-27,31H,12-13,16,23-25H2,1-5H3/t27-,31?,41?/m0/s1.
What are the key properties of methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate?
methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate has a molecular weight of 577.70 g/mol, XLogP of 7.86, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate is sourced from PubChem (CID 67649039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).