3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid

C24H26F2N2O5 — CID 68541077

IUPAC3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(CC(=O)O)c1cccc(C#CCO)c1
InChIInChI=1S/C24H26F2N2O5/c1-15(30)28-22(11-17-9-19(25)12-20(26)10-17)23(31)14-27-21(13-24(32)33)18-6-2-4-16(8-18)5-3-7-29/h2,4,6,8-10,12,21-23,27,29,31H,7,11,13-14H2,1H3,(H,28,30)(H,32,33)/t21?,22-,23+/m0/s1
InChIKeyLSYXJPVGHWUXPP-ATTQYFOMSA-N
MW460.48 g/mol
LogP1.52
Rot. Bonds10

About 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid

3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid (PubChem CID 68541077) has the molecular formula C24H26F2N2O5 and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid
PubChem CID68541077
Molecular FormulaC24H26F2N2O5
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(CC(=O)O)c1cccc(C#CCO)c1
InChIInChI=1S/C24H26F2N2O5/c1-15(30)28-22(11-17-9-19(25)12-20(26)10-17)23(31)14-27-21(13-24(32)33)18-6-2-4-16(8-18)5-3-7-29/h2,4,6,8-10,12,21-23,27,29,31H,7,11,13-14H2,1H3,(H,28,30)(H,32,33)/t21?,22-,23+/m0/s1
InChIKeyLSYXJPVGHWUXPP-ATTQYFOMSA-N
XLogP1.52
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid
CID 68535743
N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)-3-hydroxypropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 72683015
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate
CID 59692151
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920
N-[(2S,3R)-4-[(5-bromo-2-phenylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58909328
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid?
The IUPAC name of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid (CID 68541077) is 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(CC(=O)O)c1cccc(C#CCO)c1.
What is the InChIKey of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid?
The InChIKey is LSYXJPVGHWUXPP-ATTQYFOMSA-N. The full InChI is InChI=1S/C24H26F2N2O5/c1-15(30)28-22(11-17-9-19(25)12-20(26)10-17)23(31)14-27-21(13-24(32)33)18-6-2-4-16(8-18)5-3-7-29/h2,4,6,8-10,12,21-23,27,29,31H,7,11,13-14H2,1H3,(H,28,30)(H,32,33)/t21?,22-,23+/m0/s1.
What are the key properties of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid?
3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid has a molecular weight of 460.48 g/mol, XLogP of 1.52, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid is sourced from PubChem (CID 68541077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).