(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid

C27H30NO5P — CID 67676423

IUPAC(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
SMILESCC(=O)N(c1ccc(-c2ccccc2)cc1)[C@@](C)(C(=O)O)P(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C27H30NO5P/c1-21(29)28(25-18-16-24(17-19-25)23-14-7-4-8-15-23)27(2,26(30)31)34(32,33)20-10-9-13-22-11-5-3-6-12-22/h3-8,11-12,14-19H,9-10,13,20H2,1-2H3,(H,30,31)(H,32,33)/t27-/m1/s1
InChIKeyGRXMQVWZZFTMSE-HHHXNRCGSA-N
MW479.51 g/mol
LogP5.80
Rot. Bonds10

About (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid

(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid (PubChem CID 67676423) has the molecular formula C27H30NO5P and a molecular weight of 479.51 g/mol. Its IUPAC name is (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
PubChem CID67676423
Molecular FormulaC27H30NO5P
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid
SMILESCC(=O)N(c1ccc(-c2ccccc2)cc1)[C@@](C)(C(=O)O)P(=O)(O)CCCCc1ccccc1
InChIInChI=1S/C27H30NO5P/c1-21(29)28(25-18-16-24(17-19-25)23-14-7-4-8-15-23)27(2,26(30)31)34(32,33)20-10-9-13-22-11-5-3-6-12-22/h3-8,11-12,14-19H,9-10,13,20H2,1-2H3,(H,30,31)(H,32,33)/t27-/m1/s1
InChIKeyGRXMQVWZZFTMSE-HHHXNRCGSA-N
XLogP5.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

disodium;hydride;(2S)-2-(N-[2-[[hydroxy(4-phenylbutyl)phosphoryl]methyl]-3-methylbutanoyl]-4-phenylanilino)propanoic acid
CID 173314531
6-[4-(N-phenylanilino)phenyl]hexylphosphonic acid
CID 164745604
4-[deuteriooxy-[(2-methylpropan-2-yl)oxy]phosphoryl]butylbenzene
CID 58794554
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
CID 164745628
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
3-methyl-3-methylsulfonyl-8-(4-phenylphenyl)octan-2-one
CID 121480280
2,2-dimethyl-7-phenylheptan-3-one
CID 13371233
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
methyl (2S)-2-(N-[2-[[methoxy(4-phenylbutyl)phosphoryl]methyl]-4-methylpentanoyl]-4-phenylanilino)propanoate
CID 67649039
N-[4-[4-(N-acetyl-4-butylanilino)phenyl]phenyl]-N-(4-butylphenyl)acetamide
CID 58250843
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
The IUPAC name of (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid (CID 67676423) is (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid.
What is the SMILES notation for (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
The canonical SMILES for (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid is CC(=O)N(c1ccc(-c2ccccc2)cc1)[C@@](C)(C(=O)O)P(=O)(O)CCCCc1ccccc1.
What is the InChIKey of (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
The InChIKey is GRXMQVWZZFTMSE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H30NO5P/c1-21(29)28(25-18-16-24(17-19-25)23-14-7-4-8-15-23)27(2,26(30)31)34(32,33)20-10-9-13-22-11-5-3-6-12-22/h3-8,11-12,14-19H,9-10,13,20H2,1-2H3,(H,30,31)(H,32,33)/t27-/m1/s1.
What are the key properties of (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid?
(2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid has a molecular weight of 479.51 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-acetyl-4-phenylanilino)-2-[hydroxy(4-phenylbutyl)phosphoryl]propanoic acid is sourced from PubChem (CID 67676423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).