4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid

C13H21N3O5 — CID 115293281

IUPAC4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
SMILESO=C(CCNC(=O)NC1(C(=O)O)CCOCC1)NC1CC1
InChIInChI=1S/C13H21N3O5/c17-10(15-9-1-2-9)3-6-14-12(20)16-13(11(18)19)4-7-21-8-5-13/h9H,1-8H2,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyVZMLUYQEKJEEQK-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.41
Rot. Bonds6

About 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid

4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293281) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
PubChem CID115293281
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
SMILESO=C(CCNC(=O)NC1(C(=O)O)CCOCC1)NC1CC1
InChIInChI=1S/C13H21N3O5/c17-10(15-9-1-2-9)3-6-14-12(20)16-13(11(18)19)4-7-21-8-5-13/h9H,1-8H2,(H,15,17)(H,18,19)(H2,14,16,20)
InChIKeyVZMLUYQEKJEEQK-UHFFFAOYSA-N
XLogP-0.41
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,4,4-Trifluorobutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 105945035
4-[[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293058
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293060
4-Methoxy-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 55076197
2-Cyclopropyl-2-(oxan-4-ylcarbamoylamino)acetic acid
CID 55107630
4-Amino-2-(oxan-4-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 55227622
4-Hydroxy-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 61227757
(2S)-4-methoxy-2-(oxan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305329
4-Hydroxy-2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63706068
(2S)-4-methoxy-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 63706571
4-Methoxy-2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63707642
(2S)-4-methoxy-2-(oxan-4-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63707808

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid (CID 115293281) is 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid is O=C(CCNC(=O)NC1(C(=O)O)CCOCC1)NC1CC1.
What is the InChIKey of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
The InChIKey is VZMLUYQEKJEEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c17-10(15-9-1-2-9)3-6-14-12(20)16-13(11(18)19)4-7-21-8-5-13/h9H,1-8H2,(H,15,17)(H,18,19)(H2,14,16,20).
What are the key properties of 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid?
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of -0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).