(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal

C16H23N3O4 — CID 122580494

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal
SMILESCN[C@@H](C)C(=O)CC(=O)CNN[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C16H23N3O4/c1-11(17-2)16(23)8-15(22)9-18-19-13(10-20)7-12-3-5-14(21)6-4-12/h3-6,10-11,13,17-19,21H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyHMSPKTGTDOCBIW-AAEUAGOBSA-N
MW321.38 g/mol
LogP-0.27
Rot. Bonds11

About (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal

(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal (PubChem CID 122580494) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal
PubChem CID122580494
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal
SMILESCN[C@@H](C)C(=O)CC(=O)CNN[C@H](C=O)Cc1ccc(O)cc1
InChIInChI=1S/C16H23N3O4/c1-11(17-2)16(23)8-15(22)9-18-19-13(10-20)7-12-3-5-14(21)6-4-12/h3-6,10-11,13,17-19,21H,7-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyHMSPKTGTDOCBIW-AAEUAGOBSA-N
XLogP-0.27
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[2-[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]hydrazinyl]-N-[(2S)-1-oxopropan-2-yl]propanamide
CID 58307896
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-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
3-(4-hydroxyphenyl)-2-(methylamino)-N'-(3-oxobutan-2-yl)propanehydrazide
CID 169232226
2-(dimethylamino)-3-(4-hydroxyphenyl)propanal
CID 177035861
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
CID 76968318
2-[(4-hydroxyphenyl)methylamino]acetic acid;2-methylpropane
CID 163373715
4-[2-hydroxy-2-(methylamino)ethyl]phenol
CID 90457201
1-(4-hydroxyphenyl)-2-methylpentan-3-one
CID 66598933

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal (CID 122580494) is (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal is CN[C@@H](C)C(=O)CC(=O)CNN[C@H](C=O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal?
The InChIKey is HMSPKTGTDOCBIW-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(17-2)16(23)8-15(22)9-18-19-13(10-20)7-12-3-5-14(21)6-4-12/h3-6,10-11,13,17-19,21H,7-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal?
(2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal has a molecular weight of 321.38 g/mol, XLogP of -0.27, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[2-[(5S)-5-(methylamino)-2,4-dioxohexyl]hydrazinyl]propanal is sourced from PubChem (CID 122580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).