2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid

C20H24N2O4 — CID 120549036

IUPAC2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
SMILESO=C(CCc1ccc(-c2ccccc2)[nH]1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C20H24N2O4/c23-18(22-19(20(24)25)15-7-4-12-26-13-15)11-9-16-8-10-17(21-16)14-5-2-1-3-6-14/h1-3,5-6,8,10,15,19,21H,4,7,9,11-13H2,(H,22,23)(H,24,25)
InChIKeyLECMOVBBNMBNPK-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.61
Rot. Bonds7

About 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid

2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid (PubChem CID 120549036) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
PubChem CID120549036
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid
SMILESO=C(CCc1ccc(-c2ccccc2)[nH]1)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C20H24N2O4/c23-18(22-19(20(24)25)15-7-4-12-26-13-15)11-9-16-8-10-17(21-16)14-5-2-1-3-6-14/h1-3,5-6,8,10,15,19,21H,4,7,9,11-13H2,(H,22,23)(H,24,25)
InChIKeyLECMOVBBNMBNPK-UHFFFAOYSA-N
XLogP2.61
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-3-yl)-2-[[(E)-5-phenylpent-4-enoyl]amino]acetic acid
CID 120548857
2-(oxan-3-yl)-2-[3-(1,3-thiazol-2-yl)propanoylamino]acetic acid
CID 120547636
2-[5-(4-methylphenyl)pentanoylamino]-2-(oxan-3-yl)acetic acid
CID 120548583
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959
2-(oxan-3-yl)-2-[[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]acetic acid
CID 120548890
2-(oxan-3-yl)-2-(pent-4-enoylamino)acetic acid
CID 120549003
2-(oxan-3-yl)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]acetic acid
CID 120548015
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2-(oxan-3-yl)acetic acid
CID 120547450
cis-(1R,3S)-3-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120678122
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
2-(oxan-3-yl)-2-[(2-oxo-1H-quinoline-4-carbonyl)amino]acetic acid
CID 120547561

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid?
The IUPAC name of 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid (CID 120549036) is 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid is O=C(CCc1ccc(-c2ccccc2)[nH]1)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid?
The InChIKey is LECMOVBBNMBNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c23-18(22-19(20(24)25)15-7-4-12-26-13-15)11-9-16-8-10-17(21-16)14-5-2-1-3-6-14/h1-3,5-6,8,10,15,19,21H,4,7,9,11-13H2,(H,22,23)(H,24,25).
What are the key properties of 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid?
2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]acetic acid is sourced from PubChem (CID 120549036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).