(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C22H21ClN2O6 — CID 67969790

IUPAC(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C22H21ClN2O6/c1-30-20-12-19(31-25-20)21(27)24-17(11-18(26)22(28)29)9-13-5-7-14(8-6-13)15-3-2-4-16(23)10-15/h2-8,10,12,17-18,26H,9,11H2,1H3,(H,24,27)(H,28,29)/t17-,18-/m1/s1
InChIKeyLWJVOGQURBNBBN-QZTJIDSGSA-N
MW444.87 g/mol
LogP3.18
Rot. Bonds9

About (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 67969790) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID67969790
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)on1
InChIInChI=1S/C22H21ClN2O6/c1-30-20-12-19(31-25-20)21(27)24-17(11-18(26)22(28)29)9-13-5-7-14(8-6-13)15-3-2-4-16(23)10-15/h2-8,10,12,17-18,26H,9,11H2,1H3,(H,24,27)(H,28,29)/t17-,18-/m1/s1
InChIKeyLWJVOGQURBNBBN-QZTJIDSGSA-N
XLogP3.18
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoate
CID 134232059
N-[(2R,4R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-4-hydroxypentan-2-yl]-3-methoxy-1,2-oxazole-5-carboxamide
CID 151269373
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
CID 118311599
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
1-O-(chloromethyl) 4-O-methyl (2S)-2-propan-2-ylbutanedioate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoic acid;1-O-[[(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]-2-hydroxypentanoyl]oxymethyl] 4-O-methyl (2S)-2-propan-2-ylbutanedioate
CID 159759847
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67973809
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyrazin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67974562
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
5-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]furan-2-carboxylic acid
CID 67977223

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 67969790) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid is COc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)on1.
What is the InChIKey of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is LWJVOGQURBNBBN-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-30-20-12-19(31-25-20)21(27)24-17(11-18(26)22(28)29)9-13-5-7-14(8-6-13)15-3-2-4-16(23)10-15/h2-8,10,12,17-18,26H,9,11H2,1H3,(H,24,27)(H,28,29)/t17-,18-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 444.87 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67969790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).