(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid

C18H25NO4 — CID 125150461

IUPAC(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N[C@@H](c2ccccc2)[C@H](C)C(=O)O)O1
InChIInChI=1S/C18H25NO4/c1-12-8-9-15(23-12)10-11-16(20)19-17(13(2)18(21)22)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15-,17-/m1/s1
InChIKeyDLQSVJLEXVPKBA-IARIHHJXSA-N
MW319.40 g/mol
LogP2.91
Rot. Bonds7

About (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid

(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid (PubChem CID 125150461) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
PubChem CID125150461
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N[C@@H](c2ccccc2)[C@H](C)C(=O)O)O1
InChIInChI=1S/C18H25NO4/c1-12-8-9-15(23-12)10-11-16(20)19-17(13(2)18(21)22)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15-,17-/m1/s1
InChIKeyDLQSVJLEXVPKBA-IARIHHJXSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid (CID 125150461) is (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid is C[C@@H]1CC[C@H](CCC(=O)N[C@@H](c2ccccc2)[C@H](C)C(=O)O)O1.
What is the InChIKey of (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid?
The InChIKey is DLQSVJLEXVPKBA-IARIHHJXSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-8-9-15(23-12)10-11-16(20)19-17(13(2)18(21)22)14-6-4-3-5-7-14/h3-7,12-13,15,17H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t12-,13+,15-,17-/m1/s1.
What are the key properties of (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid?
(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 125150461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).