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

C24H30F2N2O5 — CID 68535743

IUPAC3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(CC(=O)O)c1cccc(CCCO)c1
InChIInChI=1S/C24H30F2N2O5/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,3,5,7,11,13-14H2,1H3,(H,28,30)(H,32,33)/t21?,22-,23+/m0/s1
InChIKeyPTGPTCRWLPDHKR-ATTQYFOMSA-N
MW464.51 g/mol
LogP2.10
Rot. Bonds13

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

3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid (PubChem CID 68535743) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid
PubChem CID68535743
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(CC(=O)O)c1cccc(CCCO)c1
InChIInChI=1S/C24H30F2N2O5/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,3,5,7,11,13-14H2,1H3,(H,28,30)(H,32,33)/t21?,22-,23+/m0/s1
InChIKeyPTGPTCRWLPDHKR-ATTQYFOMSA-N
XLogP2.10
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)-3-hydroxypropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 72683015
3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxyprop-1-ynyl)phenyl]propanoic acid
CID 68541077
methyl 3-(3-bromophenyl)-3-[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-(phenylcarbamoylamino)butyl]amino]propanoate
CID 59692151
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-phenylpropanamide
CID 68662920
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]acetamide
CID 68539525
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
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)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid?
The IUPAC name of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid (CID 68535743) is 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(CC(=O)O)c1cccc(CCCO)c1.
What is the InChIKey of 3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid?
The InChIKey is PTGPTCRWLPDHKR-ATTQYFOMSA-N. The full InChI is InChI=1S/C24H30F2N2O5/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,3,5,7,11,13-14H2,1H3,(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-hydroxypropyl)phenyl]propanoic acid?
3-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3-[3-(3-hydroxypropyl)phenyl]propanoic acid has a molecular weight of 464.51 g/mol, XLogP of 2.10, 13 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-hydroxypropyl)phenyl]propanoic acid is sourced from PubChem (CID 68535743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).