(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid

C11H17N3O5 — CID 107828479

IUPAC(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C11H17N3O5/c12-9(15)4-7(10(16)17)14-11(18)13-6-3-5-1-2-8(6)19-5/h5-8H,1-4H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t5?,6?,7-,8?/m1/s1
InChIKeyCGWIYOADGJMPMM-DJAIAVIWSA-N
MW271.27 g/mol
LogP-1.07
Rot. Bonds5

About (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid

(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 107828479) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
PubChem CID107828479
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)NC1CC2CCC1O2)C(=O)O
InChIInChI=1S/C11H17N3O5/c12-9(15)4-7(10(16)17)14-11(18)13-6-3-5-1-2-8(6)19-5/h5-8H,1-4H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t5?,6?,7-,8?/m1/s1
InChIKeyCGWIYOADGJMPMM-DJAIAVIWSA-N
XLogP-1.07
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-4-hydroxy-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 107828477
(2S)-4-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80719419
(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 63998195
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622
3-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)butanoic acid
CID 81071061
(2S)-4-amino-4-oxo-2-(thian-4-ylcarbamoylamino)butanoic acid
CID 104870671
2-acetamido-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoic acid
CID 80720713
(2R)-4-amino-2-[(3,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 107828111
5-methyl-3-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]hexanoic acid
CID 80715313
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378688
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
CID 80721144
4-amino-2-[(3-methoxycyclobutyl)carbamoylamino]-4-oxobutanoic acid
CID 114120290

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid (CID 107828479) is (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)NC1CC2CCC1O2)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is CGWIYOADGJMPMM-DJAIAVIWSA-N. The full InChI is InChI=1S/C11H17N3O5/c12-9(15)4-7(10(16)17)14-11(18)13-6-3-5-1-2-8(6)19-5/h5-8H,1-4H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t5?,6?,7-,8?/m1/s1.
What are the key properties of (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid?
(2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 271.27 g/mol, XLogP of -1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 107828479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).