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

C11H19N3O5 — CID 113310291

IUPAC4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESNC(=O)CCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H19N3O5/c12-8(15)1-4-13-10(18)14-7-11(9(16)17)2-5-19-6-3-11/h1-7H2,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeySZHABQDCKIUUOE-UHFFFAOYSA-N
MW273.29 g/mol
LogP-0.96
Rot. Bonds6

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

4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 113310291) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
PubChem CID113310291
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid
SMILESNC(=O)CCNC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H19N3O5/c12-8(15)1-4-13-10(18)14-7-11(9(16)17)2-5-19-6-3-11/h1-7H2,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeySZHABQDCKIUUOE-UHFFFAOYSA-N
XLogP-0.96
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451266
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
4-[(3-aminopropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440501
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356
4-[[[2-oxo-2-(propylamino)ethyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440363
4-[(2-imidazol-1-ylethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440421
1-[[(2-amino-2-oxoethyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 53397452
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid (CID 113310291) is 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid is NC(=O)CCNC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is SZHABQDCKIUUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5/c12-8(15)1-4-13-10(18)14-7-11(9(16)17)2-5-19-6-3-11/h1-7H2,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid?
4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 113310291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).