(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid

C31H38N2O5 — CID 58934241

IUPAC(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-c2nc(COC3CCCC(CN(C(=O)c4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1
InChIInChI=1S/C31H38N2O5/c1-20(2)28(31(35)36)33(30(34)25-10-6-5-7-11-25)18-23-9-8-12-26(17-23)37-19-27-22(4)38-29(32-27)24-15-13-21(3)14-16-24/h5-7,10-11,13-16,20,23,26,28H,8-9,12,17-19H2,1-4H3,(H,35,36)/t23?,26?,28-/m0/s1
InChIKeyFAUXGBNDWXZEIB-FNTYUKOXSA-N
MW518.65 g/mol
LogP6.29
Rot. Bonds10

About (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid

(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid (PubChem CID 58934241) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
PubChem CID58934241
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Name(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-c2nc(COC3CCCC(CN(C(=O)c4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1
InChIInChI=1S/C31H38N2O5/c1-20(2)28(31(35)36)33(30(34)25-10-6-5-7-11-25)18-23-9-8-12-26(17-23)37-19-27-22(4)38-29(32-27)24-15-13-21(3)14-16-24/h5-7,10-11,13-16,20,23,26,28H,8-9,12,17-19H2,1-4H3,(H,35,36)/t23?,26?,28-/m0/s1
InChIKeyFAUXGBNDWXZEIB-FNTYUKOXSA-N
XLogP6.29
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 69240351
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 69240350
(2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 58934156
(2S)-3-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(methylsulfonylmethylsulfonyl)amino]butanoic acid
CID 87749282
(2S)-2-[acetyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid;tert-butyl (2S)-3-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]butanoate
CID 159902389
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 69244491
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194
2-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]propanoic acid
CID 58934183
1-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylamino]propan-2-one
CID 142936134
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 69243485
(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
CID 59701375
2-[(4-methoxyphenoxy)carbonyl-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]amino]-3-methylbutanoic acid
CID 69240912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid (CID 58934241) is (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid is Cc1ccc(-c2nc(COC3CCCC(CN(C(=O)c4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1.
What is the InChIKey of (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
The InChIKey is FAUXGBNDWXZEIB-FNTYUKOXSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-20(2)28(31(35)36)33(30(34)25-10-6-5-7-11-25)18-23-9-8-12-26(17-23)37-19-27-22(4)38-29(32-27)24-15-13-21(3)14-16-24/h5-7,10-11,13-16,20,23,26,28H,8-9,12,17-19H2,1-4H3,(H,35,36)/t23?,26?,28-/m0/s1.
What are the key properties of (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid has a molecular weight of 518.65 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 58934241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).