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

C31H40N2O4 — CID 69240351

IUPAC(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(Cc4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1
InChIInChI=1S/C31H40N2O4/c1-21(2)29(31(34)35)33(18-24-9-6-5-7-10-24)19-25-11-8-12-27(17-25)36-20-28-23(4)37-30(32-28)26-15-13-22(3)14-16-26/h5-7,9-10,13-16,21,25,27,29H,8,11-12,17-20H2,1-4H3,(H,34,35)/t25-,27+,29-/m0/s1
InChIKeyOUAZRJDZDQJFPE-BUAQGSAMSA-N
MW504.67 g/mol
LogP6.65
Rot. Bonds11

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

(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid (PubChem CID 69240351) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
PubChem CID69240351
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(Cc4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1
InChIInChI=1S/C31H40N2O4/c1-21(2)29(31(34)35)33(18-24-9-6-5-7-10-24)19-25-11-8-12-27(17-25)36-20-28-23(4)37-30(32-28)26-15-13-22(3)14-16-26/h5-7,9-10,13-16,21,25,27,29H,8,11-12,17-20H2,1-4H3,(H,34,35)/t25-,27+,29-/m0/s1
InChIKeyOUAZRJDZDQJFPE-BUAQGSAMSA-N
XLogP6.65
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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;2,2,2-trifluoroacetic acid
CID 69240350
(2S)-2-[benzoyl-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid
CID 58934241
(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]methyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 69243485
2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 58934194
2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methylsulfonyl]pentanoic acid
CID 69244491
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
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
The IUPAC name of (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) is (2S)-2-[benzyl-[[(1S,3R)-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-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid is Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CN(Cc4ccccc4)[C@H](C(=O)O)C(C)C)C3)c(C)o2)cc1.
What is the InChIKey of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
The InChIKey is OUAZRJDZDQJFPE-BUAQGSAMSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-21(2)29(31(34)35)33(18-24-9-6-5-7-10-24)19-25-11-8-12-27(17-25)36-20-28-23(4)37-30(32-28)26-15-13-22(3)14-16-26/h5-7,9-10,13-16,21,25,27,29H,8,11-12,17-20H2,1-4H3,(H,34,35)/t25-,27+,29-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid?
(2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid has a molecular weight of 504.67 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]methyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69240351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).