2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid

C24H31N3O5 — CID 10252757

IUPAC2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid
SMILESCc1oc(-c2ccccc2)nc1CO[C@H]1CCCC(C(=O)NC(C(=O)O)C2CCCN2)C1
InChIInChI=1S/C24H31N3O5/c1-15-20(26-23(32-15)16-7-3-2-4-8-16)14-31-18-10-5-9-17(13-18)22(28)27-21(24(29)30)19-11-6-12-25-19/h2-4,7-8,17-19,21,25H,5-6,9-14H2,1H3,(H,27,28)(H,29,30)/t17?,18-,19?,21?/m0/s1
InChIKeyBBTKGXKYFKDBFJ-PWWBFRNWSA-N
MW441.53 g/mol
LogP3.05
Rot. Bonds8

About 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid

2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid (PubChem CID 10252757) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid.

Molecular Properties

Compound Name2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid
PubChem CID10252757
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid
SMILESCc1oc(-c2ccccc2)nc1CO[C@H]1CCCC(C(=O)NC(C(=O)O)C2CCCN2)C1
InChIInChI=1S/C24H31N3O5/c1-15-20(26-23(32-15)16-7-3-2-4-8-16)14-31-18-10-5-9-17(13-18)22(28)27-21(24(29)30)19-11-6-12-25-19/h2-4,7-8,17-19,21,25H,5-6,9-14H2,1H3,(H,27,28)(H,29,30)/t17?,18-,19?,21?/m0/s1
InChIKeyBBTKGXKYFKDBFJ-PWWBFRNWSA-N
XLogP3.05
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methyl-2-[[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]pentanoic acid
CID 59701375
2-methoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659183
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69316912
methyl 3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexane-1-carboxylate
CID 58934129
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
(2S)-3-methyl-2-[[3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 59701371
(2S)-3-methyl-2-[[(1S,3R)-3-[[2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoic acid
CID 69314554
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
tert-butyl (2R)-2-methyl-2-[[(1S,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexanecarbonyl]amino]butanoate
CID 172717642
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
(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
[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] acetate
CID 58763400

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid?
The IUPAC name of 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid (CID 10252757) is 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid.
What is the SMILES notation for 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid?
The canonical SMILES for 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid is Cc1oc(-c2ccccc2)nc1CO[C@H]1CCCC(C(=O)NC(C(=O)O)C2CCCN2)C1.
What is the InChIKey of 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid?
The InChIKey is BBTKGXKYFKDBFJ-PWWBFRNWSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-15-20(26-23(32-15)16-7-3-2-4-8-16)14-31-18-10-5-9-17(13-18)22(28)27-21(24(29)30)19-11-6-12-25-19/h2-4,7-8,17-19,21,25H,5-6,9-14H2,1H3,(H,27,28)(H,29,30)/t17?,18-,19?,21?/m0/s1.
What are the key properties of 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid?
2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid has a molecular weight of 441.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexanecarbonyl]amino]-2-pyrrolidin-2-ylacetic acid is sourced from PubChem (CID 10252757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).