(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid

C13H17NO4S — CID 124699769

IUPAC(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C[C@@H]1CCCO1)c1cccs1
InChIInChI=1S/C13H17NO4S/c15-12(7-9-3-1-5-18-9)14-10(8-13(16)17)11-4-2-6-19-11/h2,4,6,9-10H,1,3,5,7-8H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyQKBJASOYSYKTSD-UWVGGRQHSA-N
MW283.35 g/mol
LogP1.95
Rot. Bonds6

About (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid

(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 124699769) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
PubChem CID124699769
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)C[C@@H]1CCCO1)c1cccs1
InChIInChI=1S/C13H17NO4S/c15-12(7-9-3-1-5-18-9)14-10(8-13(16)17)11-4-2-6-19-11/h2,4,6,9-10H,1,3,5,7-8H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1
InChIKeyQKBJASOYSYKTSD-UWVGGRQHSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid with MolForge

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Related Compounds

N-(dithiophen-2-ylmethyl)-2-(oxolan-2-yl)acetamide
CID 56793867
3-[(2-morpholin-2-ylacetyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66429537
(3R)-3-(4-fluorophenyl)-3-[[2-[(2R)-oxolan-2-yl]acetyl]amino]propanoic acid
CID 124704080
(3R)-3-[[(3S)-oxane-3-carbonyl]amino]-3-thiophen-2-ylpropanoic acid
CID 124704349
(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
CID 125150545
(2R)-2-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylacetic acid
CID 65156988
(2S)-2-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylacetic acid
CID 103804697
(2S)-2-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-2-phenylacetic acid
CID 124559457
(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
4-[[2-(oxolan-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120547201
(3R)-3-acetamido-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-thiophen-2-ylpropanamide
CID 124839099

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid (CID 124699769) is (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid is O=C(O)C[C@H](NC(=O)C[C@@H]1CCCO1)c1cccs1.
What is the InChIKey of (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is QKBJASOYSYKTSD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-12(7-9-3-1-5-18-9)14-10(8-13(16)17)11-4-2-6-19-11/h2,4,6,9-10H,1,3,5,7-8H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid?
(3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(2S)-oxolan-2-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 124699769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).