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

C23H29N3O3 — CID 70362543

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC=CCc1ccccc1
InChIInChI=1S/C23H29N3O3/c1-15-12-19(27)13-16(2)20(15)14-21(24)23(29)26-17(3)22(28)25-11-7-10-18-8-5-4-6-9-18/h4-9,11-13,17,21,27H,10,14,24H2,1-3H3,(H,25,28)(H,26,29)/t17-,21+/m1/s1
InChIKeyKFQDIIRSZPNEAR-UTKZUKDTSA-N
MW395.50 g/mol
LogP2.26
Rot. Bonds8

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

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide (PubChem CID 70362543) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-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-phenylprop-1-enylamino)propan-2-yl]propanamide
PubChem CID70362543
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC=CCc1ccccc1
InChIInChI=1S/C23H29N3O3/c1-15-12-19(27)13-16(2)20(15)14-21(24)23(29)26-17(3)22(28)25-11-7-10-18-8-5-4-6-9-18/h4-9,11-13,17,21,27H,10,14,24H2,1-3H3,(H,25,28)(H,26,29)/t17-,21+/m1/s1
InChIKeyKFQDIIRSZPNEAR-UTKZUKDTSA-N
XLogP2.26
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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-oxo-1-(3-pyrimidin-5-ylprop-1-enylamino)propan-2-yl]propanamide
CID 70362812
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
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
[1-[[(E)-3-(4-hydroxyphenyl)prop-1-enyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70362776
(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 144507668
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
2-amino-N-[(2R)-1-[2-(9H-fluoren-9-yl)ethylamino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 70440802
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
CID 18611880

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-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-phenylprop-1-enylamino)propan-2-yl]propanamide (CID 70362543) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-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-phenylprop-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-phenylprop-1-enylamino)propan-2-yl]propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC=CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide?
The InChIKey is KFQDIIRSZPNEAR-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-12-19(27)13-16(2)20(15)14-21(24)23(29)26-17(3)22(28)25-11-7-10-18-8-5-4-6-9-18/h4-9,11-13,17,21,27H,10,14,24H2,1-3H3,(H,25,28)(H,26,29)/t17-,21+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(3-phenylprop-1-enylamino)propan-2-yl]propanamide has a molecular weight of 395.50 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 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-phenylprop-1-enylamino)propan-2-yl]propanamide is sourced from PubChem (CID 70362543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).