2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid

C15H21NO5S — CID 91794268

IUPAC2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCCc1cccs1
InChIInChI=1S/C15H21NO5S/c17-14(5-1-3-11-4-2-8-22-11)16-12-9-20-7-6-13(12)21-10-15(18)19/h2,4,8,12-13H,1,3,5-7,9-10H2,(H,16,17)(H,18,19)/t12-,13+/m1/s1
InChIKeyLSMMZUFFQDNPQS-OLZOCXBDSA-N
MW327.40 g/mol
LogP1.45
Rot. Bonds8

About 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid (PubChem CID 91794268) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
PubChem CID91794268
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCCc1cccs1
InChIInChI=1S/C15H21NO5S/c17-14(5-1-3-11-4-2-8-22-11)16-12-9-20-7-6-13(12)21-10-15(18)19/h2,4,8,12-13H,1,3,5-7,9-10H2,(H,16,17)(H,18,19)/t12-,13+/m1/s1
InChIKeyLSMMZUFFQDNPQS-OLZOCXBDSA-N
XLogP1.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
CID 91788296
4-(4-thiophen-2-ylbutanoylamino)oxolane-3-carboxylic acid
CID 66221199
N-(oxan-4-yl)-4-thiophen-2-ylbutanamide
CID 70313728
2-[(3R,4S)-3-[4-(3,5-dimethylpyrazol-1-yl)butanoylamino]oxan-4-yl]oxyacetic acid
CID 91788680
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide
CID 135112135
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 133268723
N-[2-(hydroxymethyl)cyclopentyl]-4-thiophen-2-ylbutanamide
CID 103751345
N-[2-(chloromethyl)cyclohexyl]-4-thiophen-2-ylbutanamide
CID 106366998
2-[(3R,4S)-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91771663
N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-2-thiophen-2-ylacetamide
CID 91771876
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 91776873
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylpropanamide
CID 55064170

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid (CID 91794268) is 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid is O=C(O)CO[C@H]1CCOC[C@H]1NC(=O)CCCc1cccs1.
What is the InChIKey of 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid?
The InChIKey is LSMMZUFFQDNPQS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21NO5S/c17-14(5-1-3-11-4-2-8-22-11)16-12-9-20-7-6-13(12)21-10-15(18)19/h2,4,8,12-13H,1,3,5-7,9-10H2,(H,16,17)(H,18,19)/t12-,13+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid has a molecular weight of 327.40 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91794268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).