(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid

C21H28NO3P — CID 158458247

IUPAC(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid
SMILESCc1ccc(C)c(-c2ccc(C[C@H](C[C@@](C)(CO)C(=O)O)NP)cc2)c1
InChIInChI=1S/C21H28NO3P/c1-14-4-5-15(2)19(10-14)17-8-6-16(7-9-17)11-18(22-26)12-21(3,13-23)20(24)25/h4-10,18,22-23H,11-13,26H2,1-3H3,(H,24,25)/t18-,21+/m1/s1
InChIKeyIINSQTYTXBNJJX-NQIIRXRSSA-N
MW373.43 g/mol
LogP3.73
Rot. Bonds8

About (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid

(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid (PubChem CID 158458247) has the molecular formula C21H28NO3P and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid
PubChem CID158458247
Molecular FormulaC21H28NO3P
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid
SMILESCc1ccc(C)c(-c2ccc(C[C@H](C[C@@](C)(CO)C(=O)O)NP)cc2)c1
InChIInChI=1S/C21H28NO3P/c1-14-4-5-15(2)19(10-14)17-8-6-16(7-9-17)11-18(22-26)12-21(3,13-23)20(24)25/h4-10,18,22-23H,11-13,26H2,1-3H3,(H,24,25)/t18-,21+/m1/s1
InChIKeyIINSQTYTXBNJJX-NQIIRXRSSA-N
XLogP3.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid (CID 158458247) is (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid is Cc1ccc(C)c(-c2ccc(C[C@H](C[C@@](C)(CO)C(=O)O)NP)cc2)c1.
What is the InChIKey of (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid?
The InChIKey is IINSQTYTXBNJJX-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H28NO3P/c1-14-4-5-15(2)19(10-14)17-8-6-16(7-9-17)11-18(22-26)12-21(3,13-23)20(24)25/h4-10,18,22-23H,11-13,26H2,1-3H3,(H,24,25)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid?
(2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid has a molecular weight of 373.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(2,5-dimethylphenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(phosphanylamino)pentanoic acid is sourced from PubChem (CID 158458247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).