(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide

C22H23ClN4O3S — CID 52919314

IUPAC(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide
SMILESNc1ncc(CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](O)Cc2ccccc2)s1
InChIInChI=1S/C22H23ClN4O3S/c23-16-8-6-15(7-9-16)10-18(20(29)25-12-17-13-26-22(24)31-17)27-21(30)19(28)11-14-4-2-1-3-5-14/h1-9,13,18-19,28H,10-12H2,(H2,24,26)(H,25,29)(H,27,30)/t18-,19+/m0/s1
InChIKeyHRJVILDBSXCZFJ-RBUKOAKNSA-N
MW458.97 g/mol
LogP2.33
Rot. Bonds9

About (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide

(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide (PubChem CID 52919314) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide
PubChem CID52919314
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC Name(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide
SMILESNc1ncc(CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](O)Cc2ccccc2)s1
InChIInChI=1S/C22H23ClN4O3S/c23-16-8-6-15(7-9-16)10-18(20(29)25-12-17-13-26-22(24)31-17)27-21(30)19(28)11-14-4-2-1-3-5-14/h1-9,13,18-19,28H,10-12H2,(H2,24,26)(H,25,29)(H,27,30)/t18-,19+/m0/s1
InChIKeyHRJVILDBSXCZFJ-RBUKOAKNSA-N
XLogP2.33
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide
CID 87309804
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
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-[[(2S)-2-(diethylamino)propanoyl]amino]-3-(3-fluorophenyl)propanamide
CID 52919943
N-[(2S)-3-(3,4-dichlorophenyl)-1-oxo-1-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)propan-2-yl]-2-hydroxy-3-phenylpropanamide
CID 67192790
(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-2-hydroxy-4-phenylbutanamide
CID 52916947
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[(2-hydroxy-3-thiophen-2-ylpropanoyl)amino]propanamide
CID 67207496
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
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
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide (CID 52919314) is (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide is Nc1ncc(CNC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](O)Cc2ccccc2)s1.
What is the InChIKey of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide?
The InChIKey is HRJVILDBSXCZFJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c23-16-8-6-15(7-9-16)10-18(20(29)25-12-17-13-26-22(24)31-17)27-21(30)19(28)11-14-4-2-1-3-5-14/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 (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide?
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide has a molecular weight of 458.97 g/mol, XLogP of 2.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]propanamide is sourced from PubChem (CID 52919314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).