2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid

C20H31N3O5 — CID 119248724

IUPAC2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CCO1
InChIInChI=1S/C20H31N3O5/c24-17(23-3-4-28-16(12-23)8-18(25)26)1-2-21-19(27)22-20-9-13-5-14(10-20)7-15(6-13)11-20/h13-16H,1-12H2,(H,25,26)(H2,21,22,27)
InChIKeyXPLKNZAHDVYQTO-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.35
Rot. Bonds6

About 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid

2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid (PubChem CID 119248724) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid
PubChem CID119248724
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CCO1
InChIInChI=1S/C20H31N3O5/c24-17(23-3-4-28-16(12-23)8-18(25)26)1-2-21-19(27)22-20-9-13-5-14(10-20)7-15(6-13)11-20/h13-16H,1-12H2,(H,25,26)(H2,21,22,27)
InChIKeyXPLKNZAHDVYQTO-UHFFFAOYSA-N
XLogP1.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-adamantylcarbamoylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166668
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(1-adamantyl)urea
CID 66794706
3-(1-adamantylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 46564892
2-[4-[2-(thian-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 83144878
3-(1-adamantylcarbamoylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 46798188
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066
2-[4-[3-(naphthalene-2-carbonylamino)propanoyl]morpholin-2-yl]acetic acid
CID 119247581
methyl 2-[4-(3-acetamidopropanoyl)morpholin-2-yl]acetate
CID 79807285
1-(1-adamantyl)-3-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]urea
CID 120805111
2-[(2S)-4-[3-[(2S)-oxolan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515387
6-[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]-6-oxohexanoic acid
CID 115534065
2-[(2R)-4-[3-[(2R)-oxan-2-yl]propanoyl]morpholin-2-yl]acetic acid
CID 124515315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid (CID 119248724) is 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)CCO1.
What is the InChIKey of 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid?
The InChIKey is XPLKNZAHDVYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c24-17(23-3-4-28-16(12-23)8-18(25)26)1-2-21-19(27)22-20-9-13-5-14(10-20)7-15(6-13)11-20/h13-16H,1-12H2,(H,25,26)(H2,21,22,27).
What are the key properties of 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid?
2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid has a molecular weight of 393.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1-adamantylcarbamoylamino)propanoyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 119248724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).