(2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide

C22H22N2O2 — CID 172564177

IUPAC(2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@H](Nc1ccc(O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N2O2/c1-16(17-8-4-2-5-9-17)21(23-19-12-14-20(25)15-13-19)22(26)24-18-10-6-3-7-11-18/h2-16,21,23,25H,1H3,(H,24,26)/t16-,21-/m0/s1
InChIKeyAXUKPZFKSAEYKQ-KKSFZXQISA-N
MW346.43 g/mol
LogP4.62
Rot. Bonds6

About (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide

(2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide (PubChem CID 172564177) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide
PubChem CID172564177
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@H](Nc1ccc(O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C22H22N2O2/c1-16(17-8-4-2-5-9-17)21(23-19-12-14-20(25)15-13-19)22(26)24-18-10-6-3-7-11-18/h2-16,21,23,25H,1H3,(H,24,26)/t16-,21-/m0/s1
InChIKeyAXUKPZFKSAEYKQ-KKSFZXQISA-N
XLogP4.62
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-Amino-3-(p-hydroxyphenyl)-N-(2-naphthyl)propionamide
CID 107544
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 24768397
MK2a Inhibitor
CID 11382492
N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 836055
H-Dmt-Aba-Gly-NH-Ph
CID 11635818
Tyr-D-Ala-Gly-NMePhe
CID 45483974
(S)-2-amino-3-(4-hydroxy-phenyl)-N-((R)-1-{[((S)-1-{2-[(1-phenethyl-piperidin-4-yl)-phenyl-carbamoyl]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-ethyl)-propionamide
CID 16046123
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(N-propanoylanilino)piperidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]propan-2-yl]propanamide
CID 44436083
(R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-N-(2-oxo-2-((S)-1-oxo-3-phenyl-1-(4-(N-phenylpropionamido)piperidin-1-yl)propan-2-ylamino)ethyl)hexanamide
CID 50994380
(R)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamido)-N-((S)-1-oxo-3-phenyl-1-(4-(N-phenylpropionamido)piperidin-1-yl)propan-2-yl)hexanamide
CID 50994381
(S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-((R)-1-oxo-1-((S)-1-oxo-3-phenyl-1-(4-(N-phenylpropionamido)piperidin-1-yl)propan-2-ylamino)propan-2-yl)propanamide
CID 50994458

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide?
The IUPAC name of (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide (CID 172564177) is (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide.
What is the SMILES notation for (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide?
The canonical SMILES for (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide is C[C@@H](c1ccccc1)[C@H](Nc1ccc(O)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide?
The InChIKey is AXUKPZFKSAEYKQ-KKSFZXQISA-N. The full InChI is InChI=1S/C22H22N2O2/c1-16(17-8-4-2-5-9-17)21(23-19-12-14-20(25)15-13-19)22(26)24-18-10-6-3-7-11-18/h2-16,21,23,25H,1H3,(H,24,26)/t16-,21-/m0/s1.
What are the key properties of (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide?
(2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide has a molecular weight of 346.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-hydroxyanilino)-N,3-diphenylbutanamide is sourced from PubChem (CID 172564177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).