(2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid

C14H19F3N4O4 — CID 120695250

IUPAC(2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H19F3N4O4/c1-8(2)5-9(13(24)25)19-11(22)6-18-12(23)7-21-4-3-10(20-21)14(15,16)17/h3-4,8-9H,5-7H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t9-/m0/s1
InChIKeyKPFVJBLADIQJPA-VIFPVBQESA-N
MW364.32 g/mol
LogP0.63
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 120695250) has the molecular formula C14H19F3N4O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid
PubChem CID120695250
Molecular FormulaC14H19F3N4O4
Molecular Weight364.32 g/mol
Exact Mass364.14
IUPAC Name(2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C14H19F3N4O4/c1-8(2)5-9(13(24)25)19-11(22)6-18-12(23)7-21-4-3-10(20-21)14(15,16)17/h3-4,8-9H,5-7H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t9-/m0/s1
InChIKeyKPFVJBLADIQJPA-VIFPVBQESA-N
XLogP0.63
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid (CID 120695250) is (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is KPFVJBLADIQJPA-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19F3N4O4/c1-8(2)5-9(13(24)25)19-11(22)6-18-12(23)7-21-4-3-10(20-21)14(15,16)17/h3-4,8-9H,5-7H2,1-2H3,(H,18,23)(H,19,22)(H,24,25)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 364.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120695250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).