2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid

C22H32N2O5S — CID 70337986

IUPAC2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(CS(=O)(=O)c2cccc(CC(=O)O)c2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O5S/c1-24(18-5-3-6-18)22(27)21(23)17-10-8-15(9-11-17)14-30(28,29)19-7-2-4-16(12-19)13-20(25)26/h2,4,7,12,15,17-18,21H,3,5-6,8-11,13-14,23H2,1H3,(H,25,26)/t15?,17?,21-/m0/s1
InChIKeyOYHUIHZXPJRKHQ-GRXDXKALSA-N
MW436.57 g/mol
LogP2.23
Rot. Bonds8

About 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid

2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid (PubChem CID 70337986) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
PubChem CID70337986
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(CS(=O)(=O)c2cccc(CC(=O)O)c2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O5S/c1-24(18-5-3-6-18)22(27)21(23)17-10-8-15(9-11-17)14-30(28,29)19-7-2-4-16(12-19)13-20(25)26/h2,4,7,12,15,17-18,21H,3,5-6,8-11,13-14,23H2,1H3,(H,25,26)/t15?,17?,21-/m0/s1
InChIKeyOYHUIHZXPJRKHQ-GRXDXKALSA-N
XLogP2.23
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid with MolForge

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Related Compounds

(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017001
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
(2S)-2-amino-N-cyclobutyl-2-[4-(hydroxymethyl)cyclohexyl]-N-methylacetamide
CID 70337489
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
CID 70337746

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid (CID 70337986) is 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid is CN(C(=O)[C@@H](N)C1CCC(CS(=O)(=O)c2cccc(CC(=O)O)c2)CC1)C1CCC1.
What is the InChIKey of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid?
The InChIKey is OYHUIHZXPJRKHQ-GRXDXKALSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-24(18-5-3-6-18)22(27)21(23)17-10-8-15(9-11-17)14-30(28,29)19-7-2-4-16(12-19)13-20(25)26/h2,4,7,12,15,17-18,21H,3,5-6,8-11,13-14,23H2,1H3,(H,25,26)/t15?,17?,21-/m0/s1.
What are the key properties of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid?
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid has a molecular weight of 436.57 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid is sourced from PubChem (CID 70337986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).