(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide

C22H23FN4O3S — CID 52919191

IUPAC(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide
SMILESNc1ncc(CNC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H](O)Cc2ccccc2)s1
InChIInChI=1S/C22H23FN4O3S/c23-17-9-5-4-8-15(17)11-18(20(29)25-12-16-13-26-22(24)31-16)27-21(30)19(28)10-14-6-2-1-3-7-14/h1-9,13,18-19,28H,10-12H2,(H2,24,26)(H,25,29)(H,27,30)/t18-,19+/m0/s1
InChIKeyZKLUJAOQQNADTE-RBUKOAKNSA-N
MW442.52 g/mol
LogP1.81
Rot. Bonds9

About (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide

(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide (PubChem CID 52919191) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide
PubChem CID52919191
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide
SMILESNc1ncc(CNC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H](O)Cc2ccccc2)s1
InChIInChI=1S/C22H23FN4O3S/c23-17-9-5-4-8-15(17)11-18(20(29)25-12-16-13-26-22(24)31-16)27-21(30)19(28)10-14-6-2-1-3-7-14/h1-9,13,18-19,28H,10-12H2,(H2,24,26)(H,25,29)(H,27,30)/t18-,19+/m0/s1
InChIKeyZKLUJAOQQNADTE-RBUKOAKNSA-N
XLogP1.81
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide
CID 52919314
N-[(2S)-3-(2-fluorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67194160
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide
CID 52919943
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide
CID 87309804
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 155171061
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
CID 67207496
N-[(2S)-3-(3-chlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67196825
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 95773647
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxybutanamide
CID 52917105
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide (CID 52919191) is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide is Nc1ncc(CNC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@H](O)Cc2ccccc2)s1.
What is the InChIKey of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide?
The InChIKey is ZKLUJAOQQNADTE-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-17-9-5-4-8-15(17)11-18(20(29)25-12-16-13-26-22(24)31-16)27-21(30)19(28)10-14-6-2-1-3-7-14/h1-9,13,18-19,28H,10-12H2,(H2,24,26)(H,25,29)(H,27,30)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide?
(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide has a molecular weight of 442.52 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 52919191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).