(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid

C24H31N3O5 — CID 155453714

IUPAC(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccccc3)on2)[C@H]1NC(C)=O
InChIInChI=1S/C24H31N3O5/c1-4-19(5-2)31-22-12-17(24(29)30)11-20(23(22)26-15(3)28)25-14-18-13-21(32-27-18)16-9-7-6-8-10-16/h6-10,12-13,19-20,22-23,25H,4-5,11,14H2,1-3H3,(H,26,28)(H,29,30)/t20-,22+,23+/m0/s1
InChIKeyRCWTZISVEURZLT-MDNUFGMLSA-N
MW441.53 g/mol
LogP3.29
Rot. Bonds10

About (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid (PubChem CID 155453714) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid
PubChem CID155453714
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccccc3)on2)[C@H]1NC(C)=O
InChIInChI=1S/C24H31N3O5/c1-4-19(5-2)31-22-12-17(24(29)30)11-20(23(22)26-15(3)28)25-14-18-13-21(32-27-18)16-9-7-6-8-10-16/h6-10,12-13,19-20,22-23,25H,4-5,11,14H2,1-3H3,(H,26,28)(H,29,30)/t20-,22+,23+/m0/s1
InChIKeyRCWTZISVEURZLT-MDNUFGMLSA-N
XLogP3.29
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

Bml-281
CID 24951314
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
5-(3-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-isoxazolecarboxamide
CID 17253008
N-(oxolan-2-ylmethyl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 2962283
5-(4-fluorophenyl)-N-(2-morpholinoethyl)isoxazole-3-carboxamide
CID 3236843
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476893
ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-7-oxo-hept-2-enoate
CID 6476895
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
6-Carbamoyl-4-(2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-3-phenyl-propionylamino)-hex-2-enoic acid ethyl ester
CID 6477663
ethyl (E,4S)-7-amino-4-[[(2S)-2-[methyl-[(2S)-4-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 15547373
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 46865716
(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209107

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid (CID 155453714) is (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2cc(-c3ccccc3)on2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid?
The InChIKey is RCWTZISVEURZLT-MDNUFGMLSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-4-19(5-2)31-22-12-17(24(29)30)11-20(23(22)26-15(3)28)25-14-18-13-21(32-27-18)16-9-7-6-8-10-16/h6-10,12-13,19-20,22-23,25H,4-5,11,14H2,1-3H3,(H,26,28)(H,29,30)/t20-,22+,23+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 3.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 155453714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).