(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

C39H38N3O9P — CID 102336566

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
SMILESO=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C39H38N3O9P/c43-36(25-29-15-18-30-13-7-8-14-31(30)21-29)40-33(22-26-9-3-1-4-10-26)37(44)41-34(23-27-11-5-2-6-12-27)38(45)42-35(39(46)47)24-28-16-19-32(20-17-28)51-52(48,49)50/h1-21,33-35H,22-25H2,(H,40,43)(H,41,44)(H,42,45)(H,46,47)(H2,48,49,50)/t33-,34+,35-/m0/s1
InChIKeyXHYHCCUSRPNVAU-XFQWPLCWSA-N
MW723.72 g/mol
LogP4.12
Rot. Bonds16

About (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 102336566) has the molecular formula C39H38N3O9P and a molecular weight of 723.72 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
PubChem CID102336566
Molecular FormulaC39H38N3O9P
Molecular Weight723.72 g/mol
Exact Mass723.23
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
SMILESO=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIInChI=1S/C39H38N3O9P/c43-36(25-29-15-18-30-13-7-8-14-31(30)21-29)40-33(22-26-9-3-1-4-10-26)37(44)41-34(23-27-11-5-2-6-12-27)38(45)42-35(39(46)47)24-28-16-19-32(20-17-28)51-52(48,49)50/h1-21,33-35H,22-25H2,(H,40,43)(H,41,44)(H,42,45)(H,46,47)(H2,48,49,50)/t33-,34+,35-/m0/s1
InChIKeyXHYHCCUSRPNVAU-XFQWPLCWSA-N
XLogP4.12
TPSA191.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.72
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]-4-oxobutanoic acid
CID 144944983
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(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
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
[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
3-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-2-oxobutanamide
CID 138480869
(2S)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropyl]amino]-3-phenylpropanoic acid
CID 175552755
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697721
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid (CID 102336566) is (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is O=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
The InChIKey is XHYHCCUSRPNVAU-XFQWPLCWSA-N. The full InChI is InChI=1S/C39H38N3O9P/c43-36(25-29-15-18-30-13-7-8-14-31(30)21-29)40-33(22-26-9-3-1-4-10-26)37(44)41-34(23-27-11-5-2-6-12-27)38(45)42-35(39(46)47)24-28-16-19-32(20-17-28)51-52(48,49)50/h1-21,33-35H,22-25H2,(H,40,43)(H,41,44)(H,42,45)(H,46,47)(H2,48,49,50)/t33-,34+,35-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 723.72 g/mol, XLogP of 4.12, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 102336566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).