(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H24N2O3S — CID 79607868

IUPAC(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CC1CC2CCC(C1)N2)C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-20-5-4-12(14(18)19)16-13(17)8-9-6-10-2-3-11(7-9)15-10/h9-12,15H,2-8H2,1H3,(H,16,17)(H,18,19)/t9?,10?,11?,12-/m0/s1
InChIKeyULZLXRWCMCZJSC-ROAFRPBMSA-N
MW300.42 g/mol
LogP1.23
Rot. Bonds7

About (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 79607868) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID79607868
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CC1CC2CCC(C1)N2)C(=O)O
InChIInChI=1S/C14H24N2O3S/c1-20-5-4-12(14(18)19)16-13(17)8-9-6-10-2-3-11(7-9)15-10/h9-12,15H,2-8H2,1H3,(H,16,17)(H,18,19)/t9?,10?,11?,12-/m0/s1
InChIKeyULZLXRWCMCZJSC-ROAFRPBMSA-N
XLogP1.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]hexanoic acid
CID 107146892
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
(2R)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 80750585
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81084212
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid
CID 126442054
2-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(2S)-1-methylsulfanylpropan-2-yl]acetamide
CID 124592903
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-butan-2-ylacetamide
CID 79608095
4-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]pentanoic acid
CID 79615753
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-methylhexan-2-yl)acetamide;hydrochloride
CID 119674904
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 79607263
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 79607868) is (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CC1CC2CCC(C1)N2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ULZLXRWCMCZJSC-ROAFRPBMSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-20-5-4-12(14(18)19)16-13(17)8-9-6-10-2-3-11(7-9)15-10/h9-12,15H,2-8H2,1H3,(H,16,17)(H,18,19)/t9?,10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 300.42 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 79607868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).