(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid

C13H21N3O5 — CID 61189674

IUPAC(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C13H21N3O5/c17-11(18)2-1-9(12(19)20)14-13(21)15-10-7-16-5-3-8(10)4-6-16/h8-10H,1-7H2,(H,17,18)(H,19,20)(H2,14,15,21)/t9-,10?/m0/s1
InChIKeyWVXZCMCEIKBYNE-RGURZIINSA-N
MW299.33 g/mol
LogP-0.30
Rot. Bonds6

About (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid

(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid (PubChem CID 61189674) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
PubChem CID61189674
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NC1CN2CCC1CC2)C(=O)O
InChIInChI=1S/C13H21N3O5/c17-11(18)2-1-9(12(19)20)14-13(21)15-10-7-16-5-3-8(10)4-6-16/h8-10H,1-7H2,(H,17,18)(H,19,20)(H2,14,15,21)/t9-,10?/m0/s1
InChIKeyWVXZCMCEIKBYNE-RGURZIINSA-N
XLogP-0.30
TPSA118.97 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 ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084927
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)butanoic acid
CID 61189494
(2R)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927540
(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
CID 61402901
2-[(1-methylpiperidin-4-yl)carbamoylamino]pentanedioic acid
CID 61198418
2-[(2,4-dimethylcyclohexyl)carbamoylamino]pentanedioic acid
CID 63999990
4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007130
2-[(2-methoxycyclopentyl)carbamoylamino]pentanedioic acid
CID 62088265
2-(oxan-4-ylcarbamoylamino)pentanedioic acid
CID 61202775
2-(1-azabicyclo[2.2.2]octan-3-ylamino)pentanoic acid
CID 65055562
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
(2S)-2-[(3-ethylcyclohexyl)carbamoylamino]pentanedioic acid
CID 64743340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid (CID 61189674) is (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid is O=C(O)CC[C@H](NC(=O)NC1CN2CCC1CC2)C(=O)O.
What is the InChIKey of (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid?
The InChIKey is WVXZCMCEIKBYNE-RGURZIINSA-N. The full InChI is InChI=1S/C13H21N3O5/c17-11(18)2-1-9(12(19)20)14-13(21)15-10-7-16-5-3-8(10)4-6-16/h8-10H,1-7H2,(H,17,18)(H,19,20)(H2,14,15,21)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid?
(2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid has a molecular weight of 299.33 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-azabicyclo[2.2.2]octan-3-ylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61189674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).