(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid

C13H23N3O3 — CID 65471471

IUPAC(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NC1CC2CCCC(C1)N2C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-8(12(17)18)14-13(19)15-9-6-10-4-3-5-11(7-9)16(10)2/h8-11H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-,9?,10?,11?/m0/s1
InChIKeyGWHINDDIVNAXJB-FBAUCUACSA-N
MW269.34 g/mol
LogP0.77
Rot. Bonds3

About (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid

(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid (PubChem CID 65471471) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
PubChem CID65471471
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NC1CC2CCCC(C1)N2C)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-8(12(17)18)14-13(19)15-9-6-10-4-3-5-11(7-9)16(10)2/h8-11H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-,9?,10?,11?/m0/s1
InChIKeyGWHINDDIVNAXJB-FBAUCUACSA-N
XLogP0.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 79009025
1-(1-hydroxypropan-2-yl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508639
2-methyl-3-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid
CID 65472991
(2R)-2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 78972462
2-[(3-methylcyclohexyl)carbamoylamino]propanoic acid
CID 61198953
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-sulfanylpropanamide
CID 107031276
[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 70078455
methyl N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamate
CID 115661200
1-(4-hydroxy-2-methylbutyl)-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)urea
CID 111508663
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 67915994
3-amino-2-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)propanamide
CID 65471987

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid (CID 65471471) is (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid is C[C@H](NC(=O)NC1CC2CCCC(C1)N2C)C(=O)O.
What is the InChIKey of (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid?
The InChIKey is GWHINDDIVNAXJB-FBAUCUACSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-8(12(17)18)14-13(19)15-9-6-10-4-3-5-11(7-9)16(10)2/h8-11H,3-7H2,1-2H3,(H,17,18)(H2,14,15,19)/t8-,9?,10?,11?/m0/s1.
What are the key properties of (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid?
(2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid has a molecular weight of 269.34 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 65471471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).