(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid

C15H21NO4S — CID 125150545

IUPAC(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N[C@H](CC(=O)O)c2cccs2)O1
InChIInChI=1S/C15H21NO4S/c1-10-4-5-11(20-10)6-7-14(17)16-12(9-15(18)19)13-3-2-8-21-13/h2-3,8,10-12H,4-7,9H2,1H3,(H,16,17)(H,18,19)/t10-,11-,12-/m1/s1
InChIKeyDXDLBOPTNTVICT-IJLUTSLNSA-N
MW311.40 g/mol
LogP2.73
Rot. Bonds7

About (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid

(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 125150545) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID125150545
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N[C@H](CC(=O)O)c2cccs2)O1
InChIInChI=1S/C15H21NO4S/c1-10-4-5-11(20-10)6-7-14(17)16-12(9-15(18)19)13-3-2-8-21-13/h2-3,8,10-12H,4-7,9H2,1H3,(H,16,17)(H,18,19)/t10-,11-,12-/m1/s1
InChIKeyDXDLBOPTNTVICT-IJLUTSLNSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

(3S)-3-[3-[(2R,5S)-5-methyloxolan-2-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 125136898
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124699769
3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684
(2S,3R)-2-methyl-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-phenylpropanoic acid
CID 125150461
3-[(2-morpholin-2-ylacetyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66429537
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704349
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124700640
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79511809
(3R)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704357

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid (CID 125150545) is (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid is C[C@@H]1CC[C@H](CCC(=O)N[C@H](CC(=O)O)c2cccs2)O1.
What is the InChIKey of (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is DXDLBOPTNTVICT-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-4-5-11(20-10)6-7-14(17)16-12(9-15(18)19)13-3-2-8-21-13/h2-3,8,10-12H,4-7,9H2,1H3,(H,16,17)(H,18,19)/t10-,11-,12-/m1/s1.
What are the key properties of (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid?
(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 125150545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).