2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid

C13H23N3O5S — CID 168861043

IUPAC2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid
SMILESCC(N)(CC1CC2(CCN(S(C)(=O)=O)CC2)NC1=O)C(=O)O
InChIInChI=1S/C13H23N3O5S/c1-12(14,11(18)19)7-9-8-13(15-10(9)17)3-5-16(6-4-13)22(2,20)21/h9H,3-8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyMARBYUKFVIOYSU-UHFFFAOYSA-N
MW333.41 g/mol
LogP-0.89
Rot. Bonds4

About 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid

2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid (PubChem CID 168861043) has the molecular formula C13H23N3O5S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid
PubChem CID168861043
Molecular FormulaC13H23N3O5S
Molecular Weight333.41 g/mol
Exact Mass333.14
IUPAC Name2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid
SMILESCC(N)(CC1CC2(CCN(S(C)(=O)=O)CC2)NC1=O)C(=O)O
InChIInChI=1S/C13H23N3O5S/c1-12(14,11(18)19)7-9-8-13(15-10(9)17)3-5-16(6-4-13)22(2,20)21/h9H,3-8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyMARBYUKFVIOYSU-UHFFFAOYSA-N
XLogP-0.89
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-methylsulfonylpiperidine-4-carboxylic acid
CID 130490742
6-methylsulfonyl-6-azaspiro[2.5]octane-2-carboxamide
CID 151058381
[(2S)-3-[2-[(4-chlorophenyl)methyl]cyclohexyl]-1-[[(2S,3S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S)-8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl]-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl] carbamate
CID 156883993
7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one
CID 167425006
2,3,3-trimethyl-4-(1-methylsulfonylpiperidin-4-yl)butan-2-ol
CID 170271382
(4-methyl-1-methylsulfonylpiperidin-4-yl)methanol
CID 58959839
4-(hydroxymethyl)-1-methylsulfonylpiperidin-4-ol
CID 130490728
2-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylpropanamide;hydrochloride
CID 120587710
methyl 2-amino-3-(2-oxo-8-oxa-1-azaspiro[4.5]decan-3-yl)propanoate;hydrochloride
CID 156884095
2-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]butanamide
CID 112738058
2-amino-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 60940159
1-methylsulfonyl-4-phenylpiperidin-4-ol
CID 90920425

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid?
The IUPAC name of 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid (CID 168861043) is 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid?
The canonical SMILES for 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid is CC(N)(CC1CC2(CCN(S(C)(=O)=O)CC2)NC1=O)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid?
The InChIKey is MARBYUKFVIOYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5S/c1-12(14,11(18)19)7-9-8-13(15-10(9)17)3-5-16(6-4-13)22(2,20)21/h9H,3-8,14H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid?
2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid has a molecular weight of 333.41 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-(8-methylsulfonyl-2-oxo-1,8-diazaspiro[4.5]decan-3-yl)propanoic acid is sourced from PubChem (CID 168861043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).