(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide

C18H25F3N2O3 — CID 23586204

IUPAC(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C18H25F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-16,25H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-,16-/m0/s1
InChIKeyPAICIBXCYLERKG-JYJNAYRXSA-N
MW374.40 g/mol
LogP2.19
Rot. Bonds8

About (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide

(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide (PubChem CID 23586204) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide
PubChem CID23586204
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Name(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F
InChIInChI=1S/C18H25F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-16,25H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-,16-/m0/s1
InChIKeyPAICIBXCYLERKG-JYJNAYRXSA-N
XLogP2.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Ubenimex
CID 72172
Leu-phe
CID 6992310
Val-Phe
CID 6993120
L-Phenylalanyl-L-leucine
CID 76808
Ser-Phe
CID 7009598
L-alanyl-L-phenylalanine
CID 96814
Thr-Phe
CID 7010580
Skf 107457
CID 444196
(2S)-2-[[(2S,3R)-3-azaniumyl-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 6992132
N-[(2r,3r)-3-Amino-2-Hydroxy-4-Phenylbutanoyl]-L-Leucine
CID 9995423
Isoleucylphenylalanine
CID 435728
Ubenimex hydrochloride
CID 11957481

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide?
The IUPAC name of (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide (CID 23586204) is (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide?
The InChIKey is PAICIBXCYLERKG-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-16,25H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide?
(2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide has a molecular weight of 374.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-4-methyl-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pentanamide is sourced from PubChem (CID 23586204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).