4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid

C36H38N3O11P — CID 144944983

IUPAC4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCNC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C36H38N3O11P/c40-32(23-26-10-13-27-8-4-5-9-28(27)20-26)38-31(21-24-6-2-1-3-7-24)36(45)39-30(22-25-11-14-29(15-12-25)50-51(46,47)48)35(44)37-18-19-49-34(43)17-16-33(41)42/h1-15,20,30-31H,16-19,21-23H2,(H,37,44)(H,38,40)(H,39,45)(H,41,42)(H2,46,47,48)/t30?,31-/m0/s1
InChIKeyUGXFYCMTNYFZQX-FLDQDSGZSA-N
MW719.68 g/mol
LogP2.83
Rot. Bonds18

About 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid

4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid (PubChem CID 144944983) has the molecular formula C36H38N3O11P and a molecular weight of 719.68 g/mol. Its IUPAC name is 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
PubChem CID144944983
Molecular FormulaC36H38N3O11P
Molecular Weight719.68 g/mol
Exact Mass719.22
IUPAC Name4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCNC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C36H38N3O11P/c40-32(23-26-10-13-27-8-4-5-9-28(27)20-26)38-31(21-24-6-2-1-3-7-24)36(45)39-30(22-25-11-14-29(15-12-25)50-51(46,47)48)35(44)37-18-19-49-34(43)17-16-33(41)42/h1-15,20,30-31H,16-19,21-23H2,(H,37,44)(H,38,40)(H,39,45)(H,41,42)(H2,46,47,48)/t30?,31-/m0/s1
InChIKeyUGXFYCMTNYFZQX-FLDQDSGZSA-N
XLogP2.83
TPSA217.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.68
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
[4-[(2S)-3-(2-acetamidoethylamino)-3-oxo-2-(3-sulfanylpropanoylamino)propyl]phenyl] dihydrogen phosphate
CID 10741438
[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-3-phenylpropyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 5329224
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73350151
(4S)-5-(dipentylamino)-5-oxo-4-[[(2S)-2-(3-phenylpropanoylamino)-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
CID 10580224
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-2-benzyl-5-naphthalen-2-yl-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 147614042
2-[[2-[[2-[[(2R)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 126558116
4-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(2-phenoxyethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951651
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid (CID 144944983) is 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCNC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid?
The InChIKey is UGXFYCMTNYFZQX-FLDQDSGZSA-N. The full InChI is InChI=1S/C36H38N3O11P/c40-32(23-26-10-13-27-8-4-5-9-28(27)20-26)38-31(21-24-6-2-1-3-7-24)36(45)39-30(22-25-11-14-29(15-12-25)50-51(46,47)48)35(44)37-18-19-49-34(43)17-16-33(41)42/h1-15,20,30-31H,16-19,21-23H2,(H,37,44)(H,38,40)(H,39,45)(H,41,42)(H2,46,47,48)/t30?,31-/m0/s1.
What are the key properties of 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid?
4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid has a molecular weight of 719.68 g/mol, XLogP of 2.83, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 144944983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).