methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate

C14H26N2O5S — CID 56806550

IUPACmethyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCCN(S(C)(=O)=O)C1)C(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-14(2,3)11(13(18)21-4)15-12(17)10-7-6-8-16(9-10)22(5,19)20/h10-11H,6-9H2,1-5H3,(H,15,17)/t10?,11-/m1/s1
InChIKeyLXGKAQWQFDKMSC-RRKGBCIJSA-N
MW334.44 g/mol
LogP0.36
Rot. Bonds4

About methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate

methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate (PubChem CID 56806550) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
PubChem CID56806550
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCCN(S(C)(=O)=O)C1)C(C)(C)C
InChIInChI=1S/C14H26N2O5S/c1-14(2,3)11(13(18)21-4)15-12(17)10-7-6-8-16(9-10)22(5,19)20/h10-11H,6-9H2,1-5H3,(H,15,17)/t10?,11-/m1/s1
InChIKeyLXGKAQWQFDKMSC-RRKGBCIJSA-N
XLogP0.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-cyclopropyl-2-[[(3S)-1-methylsulfonylpiperidine-3-carbonyl]amino]acetate
CID 95783962
methyl 2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]-3,3-dimethylbutanoate
CID 75372384
3-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 43357770
N-cyclopentyloxy-1-methylsulfonylpiperidine-3-carboxamide
CID 83206976
N-(2-methylpropoxy)-1-methylsulfonylpiperidine-3-carboxamide
CID 115410119
4-amino-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-4-oxobutanoic acid
CID 43171434
methyl 2-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]-3,3-dimethylbutanoate
CID 71875373
1-methylsulfonyl-N-(2,2,2-trifluoroethoxy)piperidine-3-carboxamide
CID 81343242
4-hydroxy-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 61244034
N-(2-methoxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 2992280
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(2R)-4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 78975931

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate (CID 56806550) is methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate is COC(=O)[C@@H](NC(=O)C1CCCN(S(C)(=O)=O)C1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate?
The InChIKey is LXGKAQWQFDKMSC-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-14(2,3)11(13(18)21-4)15-12(17)10-7-6-8-16(9-10)22(5,19)20/h10-11H,6-9H2,1-5H3,(H,15,17)/t10?,11-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate has a molecular weight of 334.44 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 56806550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).