(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide

C21H27N5O3 — CID 70362812

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC=CCc1cncnc1
InChIInChI=1S/C21H27N5O3/c1-13-7-17(27)8-14(2)18(13)9-19(22)21(29)26-15(3)20(28)25-6-4-5-16-10-23-12-24-11-16/h4,6-8,10-12,15,19,27H,5,9,22H2,1-3H3,(H,25,28)(H,26,29)/t15-,19+/m1/s1
InChIKeyPMNQBUUEYQUVGE-BEFAXECRSA-N
MW397.48 g/mol
LogP1.05
Rot. Bonds8

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide (PubChem CID 70362812) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide
PubChem CID70362812
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC=CCc1cncnc1
InChIInChI=1S/C21H27N5O3/c1-13-7-17(27)8-14(2)18(13)9-19(22)21(29)26-15(3)20(28)25-6-4-5-16-10-23-12-24-11-16/h4,6-8,10-12,15,19,27H,5,9,22H2,1-3H3,(H,25,28)(H,26,29)/t15-,19+/m1/s1
InChIKeyPMNQBUUEYQUVGE-BEFAXECRSA-N
XLogP1.05
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
CID 70362543
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-thiophen-3-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362600
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
2-amino-N-[(2R)-1-[2-(9H-fluoren-9-yl)ethylamino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 70440802
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(E)-3-pyridin-3-ylprop-1-enyl]amino]propan-2-yl]propanamide
CID 70439305
(2R)-2-amino-N-[(2R)-1-amino-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)-N-(3-pyrimidin-5-ylpropyl)propanamide
CID 54165434
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]-3-(4-chlorophenyl)propanamide
CID 139237104
[1-[[(E)-3-(4-hydroxyphenyl)prop-1-enyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70362776
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide (CID 70362812) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC=CCc1cncnc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide?
The InChIKey is PMNQBUUEYQUVGE-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-7-17(27)8-14(2)18(13)9-19(22)21(29)26-15(3)20(28)25-6-4-5-16-10-23-12-24-11-16/h4,6-8,10-12,15,19,27H,5,9,22H2,1-3H3,(H,25,28)(H,26,29)/t15-,19+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide has a molecular weight of 397.48 g/mol, XLogP of 1.05, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide is sourced from PubChem (CID 70362812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).