2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid

C23H34N2O4 — CID 11618299

IUPAC2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
SMILESCc1ccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H34N2O4/c1-15-6-9-18(20(12-15)23(27)28)14-29-13-16-7-10-17(11-8-16)21(24)22(26)25(2)19-4-3-5-19/h6,9,12,16-17,19,21H,3-5,7-8,10-11,13-14,24H2,1-2H3,(H,27,28)/t16?,17?,21-/m0/s1
InChIKeyWUPHTPLAVYZJPR-BPZDKFOGSA-N
MW402.54 g/mol
LogP3.35
Rot. Bonds8

About 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid

2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid (PubChem CID 11618299) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
PubChem CID11618299
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
SMILESCc1ccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c(C(=O)O)c1
InChIInChI=1S/C23H34N2O4/c1-15-6-9-18(20(12-15)23(27)28)14-29-13-16-7-10-17(11-8-16)21(24)22(26)25(2)19-4-3-5-19/h6,9,12,16-17,19,21H,3-5,7-8,10-11,13-14,24H2,1-2H3,(H,27,28)/t16?,17?,21-/m0/s1
InChIKeyWUPHTPLAVYZJPR-BPZDKFOGSA-N
XLogP3.35
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid (CID 11618299) is 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid is Cc1ccc(COCC2CCC([C@H](N)C(=O)N(C)C3CCC3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid?
The InChIKey is WUPHTPLAVYZJPR-BPZDKFOGSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-15-6-9-18(20(12-15)23(27)28)14-29-13-16-7-10-17(11-8-16)21(24)22(26)25(2)19-4-3-5-19/h6,9,12,16-17,19,21H,3-5,7-8,10-11,13-14,24H2,1-2H3,(H,27,28)/t16?,17?,21-/m0/s1.
What are the key properties of 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid?
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid has a molecular weight of 402.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid is sourced from PubChem (CID 11618299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).