(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

C13H17NO4S — CID 124704349

IUPAC(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)[C@H]1CCCOC1)c1cccs1
InChIInChI=1S/C13H17NO4S/c15-12(16)7-10(11-4-2-6-19-11)14-13(17)9-3-1-5-18-8-9/h2,4,6,9-10H,1,3,5,7-8H2,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyXITCIXMLXVGHQI-VHSXEESVSA-N
MW283.35 g/mol
LogP1.81
Rot. Bonds5

About (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid

(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 124704349) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID124704349
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@@H](NC(=O)[C@H]1CCCOC1)c1cccs1
InChIInChI=1S/C13H17NO4S/c15-12(16)7-10(11-4-2-6-19-11)14-13(17)9-3-1-5-18-8-9/h2,4,6,9-10H,1,3,5,7-8H2,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyXITCIXMLXVGHQI-VHSXEESVSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704357
(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
(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124699769
(3S)-3-(4-chloro-3-fluorophenyl)-3-[[(3S)-oxane-3-carbonyl]amino]propanoic acid
CID 124700631
3-(oxane-3-carbonylamino)butanoic acid
CID 62759193
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
N-[2-(furan-2-yl)-2-thiophen-2-ylethyl]oxolane-3-carboxamide
CID 126852531

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 124704349) is (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@@H](NC(=O)[C@H]1CCCOC1)c1cccs1.
What is the InChIKey of (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is XITCIXMLXVGHQI-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-12(16)7-10(11-4-2-6-19-11)14-13(17)9-3-1-5-18-8-9/h2,4,6,9-10H,1,3,5,7-8H2,(H,14,17)(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 124704349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).