(3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid

C26H29N2O5P — CID 90725220

IUPAC(3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C26H29N2O5P/c1-18(25(30)27-21-12-7-4-8-13-21)17-34(32,33)24(16-20-10-5-3-6-11-20)28-26(31)22-14-9-15-23(29)19(22)2/h3-15,18,24,29H,16-17H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t18?,24-/m1/s1
InChIKeyMOKMDQKBSGBJLE-VCUSLETLSA-N
MW480.50 g/mol
LogP4.54
Rot. Bonds9

About (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid

(3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid (PubChem CID 90725220) has the molecular formula C26H29N2O5P and a molecular weight of 480.50 g/mol. Its IUPAC name is (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid.

Molecular Properties

Compound Name(3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid
PubChem CID90725220
Molecular FormulaC26H29N2O5P
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name(3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C26H29N2O5P/c1-18(25(30)27-21-12-7-4-8-13-21)17-34(32,33)24(16-20-10-5-3-6-11-20)28-26(31)22-14-9-15-23(29)19(22)2/h3-15,18,24,29H,16-17H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t18?,24-/m1/s1
InChIKeyMOKMDQKBSGBJLE-VCUSLETLSA-N
XLogP4.54
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-tert-butylanilino)-2-methyl-3-oxopropyl]-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]phosphinic acid
CID 67321927
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46930259
4-anilino-3-[[[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-4-oxobutanoic acid
CID 69288506
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
3-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 82829211
3-hydroxy-N-(5-hydroxypentan-2-yl)-2-methylbenzamide
CID 82829372
3-hydroxy-2-methyl-N-(3-methylbutan-2-yl)benzamide
CID 82786626
(3-anilino-2-methyl-3-oxopropyl)-[1-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-methylbutyl]phosphinic acid
CID 91575328
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371

Frequently Asked Questions

What is the IUPAC name of (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid?
The IUPAC name of (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid (CID 90725220) is (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid.
What is the SMILES notation for (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid?
The canonical SMILES for (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)P(=O)(O)CC(C)C(=O)Nc1ccccc1.
What is the InChIKey of (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid?
The InChIKey is MOKMDQKBSGBJLE-VCUSLETLSA-N. The full InChI is InChI=1S/C26H29N2O5P/c1-18(25(30)27-21-12-7-4-8-13-21)17-34(32,33)24(16-20-10-5-3-6-11-20)28-26(31)22-14-9-15-23(29)19(22)2/h3-15,18,24,29H,16-17H2,1-2H3,(H,27,30)(H,28,31)(H,32,33)/t18?,24-/m1/s1.
What are the key properties of (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid?
(3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid has a molecular weight of 480.50 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilino-2-methyl-3-oxopropyl)-[(1R)-1-[(3-hydroxy-2-methylbenzoyl)amino]-2-phenylethyl]phosphinic acid is sourced from PubChem (CID 90725220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).