(2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid

C16H16F3N3O4 — CID 45111377

IUPAC(2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)co2)cc1)C(=O)O
InChIInChI=1S/C16H16F3N3O4/c1-8(13(23)20-9(2)14(24)25)10-3-5-11(6-4-10)21-15-22-12(7-26-15)16(17,18)19/h3-9H,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t8-,9-/m0/s1
InChIKeyGQTBSMGULLZWIP-IUCAKERBSA-N
MW371.32 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid (PubChem CID 45111377) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
PubChem CID45111377
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)co2)cc1)C(=O)O
InChIInChI=1S/C16H16F3N3O4/c1-8(13(23)20-9(2)14(24)25)10-3-5-11(6-4-10)21-15-22-12(7-26-15)16(17,18)19/h3-9H,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t8-,9-/m0/s1
InChIKeyGQTBSMGULLZWIP-IUCAKERBSA-N
XLogP3.13
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid (CID 45111377) is (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](C)c1ccc(Nc2nc(C(F)(F)F)co2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
The InChIKey is GQTBSMGULLZWIP-IUCAKERBSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-8(13(23)20-9(2)14(24)25)10-3-5-11(6-4-10)21-15-22-12(7-26-15)16(17,18)19/h3-9H,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 371.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 45111377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).