N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide

C23H30F2N2O3S — CID 68663310

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCOCC(C)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C23H30F2N2O3S/c1-15(14-30-2)26-13-22(28)21(10-17-8-18(24)12-19(25)9-17)27-23(29)11-16-4-6-20(31-3)7-5-16/h4-9,12,15,21-22,26,28H,10-11,13-14H2,1-3H3,(H,27,29)/t15?,21-,22-/m0/s1
InChIKeyMKHJSTORNDSLHA-FVPJBAHISA-N
MW452.57 g/mol
LogP2.94
Rot. Bonds12

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 68663310) has the molecular formula C23H30F2N2O3S and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID68663310
Molecular FormulaC23H30F2N2O3S
Molecular Weight452.57 g/mol
Exact Mass452.19
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCOCC(C)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccc(SC)cc1
InChIInChI=1S/C23H30F2N2O3S/c1-15(14-30-2)26-13-22(28)21(10-17-8-18(24)12-19(25)9-17)27-23(29)11-16-4-6-20(31-3)7-5-16/h4-9,12,15,21-22,26,28H,10-11,13-14H2,1-3H3,(H,27,29)/t15?,21-,22-/m0/s1
InChIKeyMKHJSTORNDSLHA-FVPJBAHISA-N
XLogP2.94
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 68663151
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-3-methoxypropanoic acid
CID 90981057
(2S)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781285
(2R)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781284
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
N-(1-hydroxy-2-methylprop-2-enyl)-2-(4-methylsulfanylphenyl)acetamide
CID 144564680
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide
CID 68663156
[(2S,3S)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69424933

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide (CID 68663310) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide is COCC(C)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)Cc1ccc(SC)cc1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is MKHJSTORNDSLHA-FVPJBAHISA-N. The full InChI is InChI=1S/C23H30F2N2O3S/c1-15(14-30-2)26-13-22(28)21(10-17-8-18(24)12-19(25)9-17)27-23(29)11-16-4-6-20(31-3)7-5-16/h4-9,12,15,21-22,26,28H,10-11,13-14H2,1-3H3,(H,27,29)/t15?,21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 452.57 g/mol, XLogP of 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 68663310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).