2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid

C14H18N2O5S — CID 120547564

IUPAC2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(CNC(=O)c1cccs1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H18N2O5S/c17-11(7-15-13(18)10-4-2-6-22-10)16-12(14(19)20)9-3-1-5-21-8-9/h2,4,6,9,12H,1,3,5,7-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyGITOBRLZERVLID-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.47
Rot. Bonds6

About 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid

2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid (PubChem CID 120547564) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
PubChem CID120547564
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(CNC(=O)c1cccs1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C14H18N2O5S/c17-11(7-15-13(18)10-4-2-6-22-10)16-12(14(19)20)9-3-1-5-21-8-9/h2,4,6,9,12H,1,3,5,7-8H2,(H,15,18)(H,16,17)(H,19,20)
InChIKeyGITOBRLZERVLID-UHFFFAOYSA-N
XLogP0.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547563
N-[2-[[cyclopentyl(thiophen-2-yl)methyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42960858
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078
2-(oxan-3-yl)-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]acetic acid
CID 120549023
N-[2-(cyclooctylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4082368
2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-(oxan-3-yl)-2-[(2-quinolin-8-ylacetyl)amino]acetic acid
CID 120549107
cis-(1S,3R)-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676600
2-cyclopropyl-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 62695136
N-[(2S)-2-morpholin-4-yl-2-[(3R)-oxolan-3-yl]ethyl]thiophene-2-carboxamide
CID 94083431
2-[[2-(4-chlorophenoxy)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548047
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid (CID 120547564) is 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid is O=C(CNC(=O)c1cccs1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid?
The InChIKey is GITOBRLZERVLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c17-11(7-15-13(18)10-4-2-6-22-10)16-12(14(19)20)9-3-1-5-21-8-9/h2,4,6,9,12H,1,3,5,7-8H2,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid?
2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid has a molecular weight of 326.37 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 120547564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).