(2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide

C15H22F3N3O2 — CID 58834403

IUPAC(2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide
SMILESCC(C)[C@H](CNC(=O)[C@@H](N)CO)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H22F3N3O2/c1-9(2)13(7-20-14(23)12(19)8-22)21-11-5-3-10(4-6-11)15(16,17)18/h3-6,9,12-13,21-22H,7-8,19H2,1-2H3,(H,20,23)/t12-,13-/m0/s1
InChIKeyIPLLRSNRWXWDCR-STQMWFEESA-N
MW333.35 g/mol
LogP1.58
Rot. Bonds7

About (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide

(2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide (PubChem CID 58834403) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide
PubChem CID58834403
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide
SMILESCC(C)[C@H](CNC(=O)[C@@H](N)CO)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H22F3N3O2/c1-9(2)13(7-20-14(23)12(19)8-22)21-11-5-3-10(4-6-11)15(16,17)18/h3-6,9,12-13,21-22H,7-8,19H2,1-2H3,(H,20,23)/t12-,13-/m0/s1
InChIKeyIPLLRSNRWXWDCR-STQMWFEESA-N
XLogP1.58
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide (CID 58834403) is (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide is CC(C)[C@H](CNC(=O)[C@@H](N)CO)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide?
The InChIKey is IPLLRSNRWXWDCR-STQMWFEESA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-9(2)13(7-20-14(23)12(19)8-22)21-11-5-3-10(4-6-11)15(16,17)18/h3-6,9,12-13,21-22H,7-8,19H2,1-2H3,(H,20,23)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide?
(2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide has a molecular weight of 333.35 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]propanamide is sourced from PubChem (CID 58834403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).