(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid

C16H20F3N3O4 — CID 126520435

IUPAC(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H20F3N3O4/c1-9(2)7-12(14(24)25)22-13(23)8-20-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,22,23)(H,24,25)(H2,20,21,26)/t12-/m0/s1
InChIKeyDFIYDVNNEXVLIR-LBPRGKRZSA-N
MW375.35 g/mol
LogP2.44
Rot. Bonds7

About (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid (PubChem CID 126520435) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid
PubChem CID126520435
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C16H20F3N3O4/c1-9(2)7-12(14(24)25)22-13(23)8-20-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,22,23)(H,24,25)(H2,20,21,26)/t12-/m0/s1
InChIKeyDFIYDVNNEXVLIR-LBPRGKRZSA-N
XLogP2.44
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid (CID 126520435) is (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid?
The InChIKey is DFIYDVNNEXVLIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-9(2)7-12(14(24)25)22-13(23)8-20-15(26)21-11-5-3-10(4-6-11)16(17,18)19/h3-6,9,12H,7-8H2,1-2H3,(H,22,23)(H,24,25)(H2,20,21,26)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid has a molecular weight of 375.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 126520435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).