N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide

C22H28F2N2O3 — CID 68662920

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
SMILESCC(CO)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCc1ccccc1
InChIInChI=1S/C22H28F2N2O3/c1-15(14-27)25-13-21(28)20(11-17-9-18(23)12-19(24)10-17)26-22(29)8-7-16-5-3-2-4-6-16/h2-6,9-10,12,15,20-21,25,27-28H,7-8,11,13-14H2,1H3,(H,26,29)/t15?,20-,21-/m0/s1
InChIKeyPLQKRXRETFVIJX-LBTAZEDMSA-N
MW406.47 g/mol
LogP1.96
Rot. Bonds11

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide (PubChem CID 68662920) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
PubChem CID68662920
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
SMILESCC(CO)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCc1ccccc1
InChIInChI=1S/C22H28F2N2O3/c1-15(14-27)25-13-21(28)20(11-17-9-18(23)12-19(24)10-17)26-22(29)8-7-16-5-3-2-4-6-16/h2-6,9-10,12,15,20-21,25,27-28H,7-8,11,13-14H2,1H3,(H,26,29)/t15?,20-,21-/m0/s1
InChIKeyPLQKRXRETFVIJX-LBTAZEDMSA-N
XLogP1.96
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 68663310
3-(4-fluorophenyl)-N-(1-hydroxypropan-2-yl)propanamide
CID 43418758
[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-(6-methylheptan-2-ylamino)butan-2-yl]carbamic acid
CID 69359383
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid
CID 68535743
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-4-(4-phenoxyphenyl)butanamide
CID 68662834

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide (CID 68662920) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide is CC(CO)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide?
The InChIKey is PLQKRXRETFVIJX-LBTAZEDMSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c1-15(14-27)25-13-21(28)20(11-17-9-18(23)12-19(24)10-17)26-22(29)8-7-16-5-3-2-4-6-16/h2-6,9-10,12,15,20-21,25,27-28H,7-8,11,13-14H2,1H3,(H,26,29)/t15?,20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide has a molecular weight of 406.47 g/mol, XLogP of 1.96, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 68662920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).