(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid

C23H22Cl2FN3O4 — CID 118252369

IUPAC(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2Cl)C[C@H](N)C(=O)O)on1
InChIInChI=1S/C23H22Cl2FN3O4/c1-2-15-11-21(33-29-15)22(30)28-16(10-20(27)23(31)32)7-13-4-3-12(8-18(13)25)17-9-14(24)5-6-19(17)26/h3-6,8-9,11,16,20H,2,7,10,27H2,1H3,(H,28,30)(H,31,32)/t16-,20+/m1/s1
InChIKeyZSCUQJUDULCYRF-UZLBHIALSA-N
MW494.35 g/mol
LogP4.49
Rot. Bonds9

About (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid

(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118252369) has the molecular formula C23H22Cl2FN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID118252369
Molecular FormulaC23H22Cl2FN3O4
Molecular Weight494.35 g/mol
Exact Mass493.10
IUPAC Name(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
SMILESCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2Cl)C[C@H](N)C(=O)O)on1
InChIInChI=1S/C23H22Cl2FN3O4/c1-2-15-11-21(33-29-15)22(30)28-16(10-20(27)23(31)32)7-13-4-3-12(8-18(13)25)17-9-14(24)5-6-19(17)26/h3-6,8-9,11,16,20H,2,7,10,27H2,1H3,(H,28,30)(H,31,32)/t16-,20+/m1/s1
InChIKeyZSCUQJUDULCYRF-UZLBHIALSA-N
XLogP4.49
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 118252369) is (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid is CCc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2Cl)C[C@H](N)C(=O)O)on1.
What is the InChIKey of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is ZSCUQJUDULCYRF-UZLBHIALSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O4/c1-2-15-11-21(33-29-15)22(30)28-16(10-20(27)23(31)32)7-13-4-3-12(8-18(13)25)17-9-14(24)5-6-19(17)26/h3-6,8-9,11,16,20H,2,7,10,27H2,1H3,(H,28,30)(H,31,32)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 494.35 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118252369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).