(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide

C21H25N3O5 — CID 58307896

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NN[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C21H25N3O5/c1-14(12-25)22-21(29)20(11-16-4-8-19(28)9-5-16)24-23-17(13-26)10-15-2-6-18(27)7-3-15/h2-9,12-14,17,20,23-24,27-28H,10-11H2,1H3,(H,22,29)/t14-,17-,20-/m0/s1
InChIKeyPEUWUBXMYNHCSA-VHFSOBRXSA-N
MW399.45 g/mol
LogP0.62
Rot. Bonds11

About (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide

(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide (PubChem CID 58307896) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide
PubChem CID58307896
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NN[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C21H25N3O5/c1-14(12-25)22-21(29)20(11-16-4-8-19(28)9-5-16)24-23-17(13-26)10-15-2-6-18(27)7-3-15/h2-9,12-14,17,20,23-24,27-28H,10-11H2,1H3,(H,22,29)/t14-,17-,20-/m0/s1
InChIKeyPEUWUBXMYNHCSA-VHFSOBRXSA-N
XLogP0.62
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]butanamide
CID 139404725
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]propanamide
CID 90694268
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]propan-2-yl]butanediamide
CID 121005801
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 163042712
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 167132933
(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal
CID 122580494
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 118066536
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide (CID 58307896) is (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide is C[C@@H](C=O)NC(=O)[C@H](Cc1ccc(O)cc1)NN[C@H](C=O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide?
The InChIKey is PEUWUBXMYNHCSA-VHFSOBRXSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14(12-25)22-21(29)20(11-16-4-8-19(28)9-5-16)24-23-17(13-26)10-15-2-6-18(27)7-3-15/h2-9,12-14,17,20,23-24,27-28H,10-11H2,1H3,(H,22,29)/t14-,17-,20-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide?
(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide has a molecular weight of 399.45 g/mol, XLogP of 0.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 58307896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).