3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid

C22H32N2O5 — CID 143017125

IUPAC3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2cc(CO)cc(C(=O)O)c2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O5/c1-24(18-3-2-4-18)21(26)20(23)16-7-5-14(6-8-16)13-29-19-10-15(12-25)9-17(11-19)22(27)28/h9-11,14,16,18,20,25H,2-8,12-13,23H2,1H3,(H,27,28)/t14?,16?,20-/m0/s1
InChIKeyAAZWUBRKGYJMPK-SGHGTVFPSA-N
MW404.51 g/mol
LogP2.40
Rot. Bonds8

About 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid

3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid (PubChem CID 143017125) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid
PubChem CID143017125
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2cc(CO)cc(C(=O)O)c2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O5/c1-24(18-3-2-4-18)21(26)20(23)16-7-5-14(6-8-16)13-29-19-10-15(12-25)9-17(11-19)22(27)28/h9-11,14,16,18,20,25H,2-8,12-13,23H2,1H3,(H,27,28)/t14?,16?,20-/m0/s1
InChIKeyAAZWUBRKGYJMPK-SGHGTVFPSA-N
XLogP2.40
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid with MolForge

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Related Compounds

(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide
CID 143017015
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
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-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
CID 70338510
(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]acetic acid
CID 70337796
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
3-(cyclohexylmethoxy)-5-(2-methylpropyl)benzoic acid
CID 70956998
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid (CID 143017125) is 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid is CN(C(=O)[C@@H](N)C1CCC(COc2cc(CO)cc(C(=O)O)c2)CC1)C1CCC1.
What is the InChIKey of 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid?
The InChIKey is AAZWUBRKGYJMPK-SGHGTVFPSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-24(18-3-2-4-18)21(26)20(23)16-7-5-14(6-8-16)13-29-19-10-15(12-25)9-17(11-19)22(27)28/h9-11,14,16,18,20,25H,2-8,12-13,23H2,1H3,(H,27,28)/t14?,16?,20-/m0/s1.
What are the key properties of 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid?
3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid has a molecular weight of 404.51 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 143017125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).