(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide

C26H37N3O3S — CID 14208584

IUPAC(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
SMILESCCSCC[C@@H](NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C26H37N3O3S/c1-4-33-14-12-24(26(32)28-13-8-11-20-9-6-5-7-10-20)29-25(31)23(27)17-22-18(2)15-21(30)16-19(22)3/h5-7,9-10,15-16,23-24,30H,4,8,11-14,17,27H2,1-3H3,(H,28,32)(H,29,31)/t23?,24-/m1/s1
InChIKeyKDEVUDIFNBSTQT-XMMISQBUSA-N
MW471.67 g/mol
LogP3.26
Rot. Bonds13

About (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide

(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide (PubChem CID 14208584) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
PubChem CID14208584
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
SMILESCCSCC[C@@H](NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C26H37N3O3S/c1-4-33-14-12-24(26(32)28-13-8-11-20-9-6-5-7-10-20)29-25(31)23(27)17-22-18(2)15-21(30)16-19(22)3/h5-7,9-10,15-16,23-24,30H,4,8,11-14,17,27H2,1-3H3,(H,28,32)(H,29,31)/t23?,24-/m1/s1
InChIKeyKDEVUDIFNBSTQT-XMMISQBUSA-N
XLogP3.26
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-N-(3-phenylpropyl)butanamide;hydrate;hydrochloride
CID 70511677
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14208564
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-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-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
(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-[(2R)-3-hydroxy-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 13419955
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide
CID 70407406
2-amino-3-[2,6-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 70409487

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide?
The IUPAC name of (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide (CID 14208584) is (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide?
The canonical SMILES for (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide is CCSCC[C@@H](NC(=O)C(N)Cc1c(C)cc(O)cc1C)C(=O)NCCCc1ccccc1.
What is the InChIKey of (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide?
The InChIKey is KDEVUDIFNBSTQT-XMMISQBUSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-4-33-14-12-24(26(32)28-13-8-11-20-9-6-5-7-10-20)29-25(31)23(27)17-22-18(2)15-21(30)16-19(22)3/h5-7,9-10,15-16,23-24,30H,4,8,11-14,17,27H2,1-3H3,(H,28,32)(H,29,31)/t23?,24-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide?
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide has a molecular weight of 471.67 g/mol, XLogP of 3.26, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 14208584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).