N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide

C23H30F2N2O2 — CID 68539525

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(C(C)(C)NC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c1
InChIInChI=1S/C23H30F2N2O2/c1-5-16-7-6-8-18(9-16)23(3,4)26-14-22(29)21(27-15(2)28)12-17-10-19(24)13-20(25)11-17/h6-11,13,21-22,26,29H,5,12,14H2,1-4H3,(H,27,28)/t21-,22-/m0/s1
InChIKeyJQOKRQJULWZJNH-VXKWHMMOSA-N
MW404.50 g/mol
LogP3.46
Rot. Bonds9

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68539525) has the molecular formula C23H30F2N2O2 and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68539525
Molecular FormulaC23H30F2N2O2
Molecular Weight404.50 g/mol
Exact Mass404.23
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(C(C)(C)NC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c1
InChIInChI=1S/C23H30F2N2O2/c1-5-16-7-6-8-18(9-16)23(3,4)26-14-22(29)21(27-15(2)28)12-17-10-19(24)13-20(25)11-17/h6-11,13,21-22,26,29H,5,12,14H2,1-4H3,(H,27,28)/t21-,22-/m0/s1
InChIKeyJQOKRQJULWZJNH-VXKWHMMOSA-N
XLogP3.46
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
CID 58909372
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-[3-(2,2-dimethylpropyl)phenyl]propan-2-ylamino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 10344386
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
N-[(2S,3S)-3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 68981314
N-[3-amino-1-(3,5-difluorophenyl)-4-[2-[3-(2-methylpropyl)phenyl]propan-2-ylamino]butan-2-yl]acetamide
CID 73050745
[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl] carbamate
CID 68610138
N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)-3-hydroxypropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 72683015
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
CID 21085221
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
CID 142242871
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 68610204

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide (CID 68539525) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide is CCc1cccc(C(C)(C)NC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is JQOKRQJULWZJNH-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H30F2N2O2/c1-5-16-7-6-8-18(9-16)23(3,4)26-14-22(29)21(27-15(2)28)12-17-10-19(24)13-20(25)11-17/h6-11,13,21-22,26,29H,5,12,14H2,1-4H3,(H,27,28)/t21-,22-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 404.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).