(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride

C24H34ClN3O3 — CID 70362479

IUPAC(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC(C)CCc1ccccc1.Cl
InChIInChI=1S/C24H33N3O3.ClH/c1-15-12-20(28)13-16(2)21(15)14-22(25)24(30)27-18(4)23(29)26-17(3)10-11-19-8-6-5-7-9-19;/h5-9,12-13,17-18,22,28H,10-11,14,25H2,1-4H3,(H,26,29)(H,27,30);1H/t17?,18-,22+;/m1./s1
InChIKeyBVFNYIXAXCRSTE-PXFHKBEQSA-N
MW448.01 g/mol
LogP2.94
Rot. Bonds9

About (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride

(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride (PubChem CID 70362479) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
PubChem CID70362479
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
SMILESCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC(C)CCc1ccccc1.Cl
InChIInChI=1S/C24H33N3O3.ClH/c1-15-12-20(28)13-16(2)21(15)14-22(25)24(30)27-18(4)23(29)26-17(3)10-11-19-8-6-5-7-9-19;/h5-9,12-13,17-18,22,28H,10-11,14,25H2,1-4H3,(H,26,29)(H,27,30);1H/t17?,18-,22+;/m1./s1
InChIKeyBVFNYIXAXCRSTE-PXFHKBEQSA-N
XLogP2.94
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850
(2S)-2-amino-N-[(2R)-1-[[(2S)-2-amino-3-phenylpropyl]amino]propan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 144507668
(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-[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
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
[(2S)-1-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propyl]amino]-1-oxo-3-phenylpropan-2-yl]-benzylcarbamic acid
CID 57054045
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584
tert-butyl N-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]-N-(4-phenylbutyl)carbamate
CID 18611880
2-amino-N-[(2R)-1-[2-(9H-fluoren-9-yl)ethylamino]-1-oxopropan-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 70440802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride?
The IUPAC name of (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) is (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NC(C)CCc1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride?
The InChIKey is BVFNYIXAXCRSTE-PXFHKBEQSA-N. The full InChI is InChI=1S/C24H33N3O3.ClH/c1-15-12-20(28)13-16(2)21(15)14-22(25)24(30)27-18(4)23(29)26-17(3)10-11-19-8-6-5-7-9-19;/h5-9,12-13,17-18,22,28H,10-11,14,25H2,1-4H3,(H,26,29)(H,27,30);1H/t17?,18-,22+;/m1./s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride?
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride has a molecular weight of 448.01 g/mol, XLogP of 2.94, 9 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-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 70362479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).