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

C12H15NO4S — CID 124700640

IUPAC(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCOC1)c1cccs1
InChIInChI=1S/C12H15NO4S/c14-11(15)6-9(10-2-1-5-18-10)13-12(16)8-3-4-17-7-8/h1-2,5,8-9H,3-4,6-7H2,(H,13,16)(H,14,15)/t8-,9-/m0/s1
InChIKeyFZSNJYKWCRTODF-IUCAKERBSA-N
MW269.32 g/mol
LogP1.42
Rot. Bonds5

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

(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 124700640) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID124700640
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H]1CCOC1)c1cccs1
InChIInChI=1S/C12H15NO4S/c14-11(15)6-9(10-2-1-5-18-10)13-12(16)8-3-4-17-7-8/h1-2,5,8-9H,3-4,6-7H2,(H,13,16)(H,14,15)/t8-,9-/m0/s1
InChIKeyFZSNJYKWCRTODF-IUCAKERBSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704357
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704349
3-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79511809
N-[2-(furan-2-yl)-2-thiophen-2-ylethyl]oxolane-3-carboxamide
CID 126852531
N-[(1S)-1-thiophen-2-ylethyl]oxane-4-carboxamide
CID 30971824
(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124699769
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
(3S)-3-[(1-pyrazin-2-ylpiperidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 124705094
N-[3-[(3aS)-5-(thiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90698648
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid (CID 124700640) is (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@H](NC(=O)[C@H]1CCOC1)c1cccs1.
What is the InChIKey of (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is FZSNJYKWCRTODF-IUCAKERBSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-11(15)6-9(10-2-1-5-18-10)13-12(16)8-3-4-17-7-8/h1-2,5,8-9H,3-4,6-7H2,(H,13,16)(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid?
(3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-oxolane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 124700640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).