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

C24H25ClFN3O4 — CID 118252360

IUPAC(2S,4S)-2-(aminomethyl)-5-[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)cc2)C[C@@H](CN)C(=O)O)on1
InChIInChI=1S/C24H25ClFN3O4/c1-2-18-12-22(33-29-18)23(30)28-19(10-16(13-27)24(31)32)9-14-3-5-15(6-4-14)20-11-17(25)7-8-21(20)26/h3-8,11-12,16,19H,2,9-10,13,27H2,1H3,(H,28,30)(H,31,32)/t16-,19+/m0/s1
InChIKeyDAVPYHSEGTZBTG-QFBILLFUSA-N
MW473.93 g/mol
LogP4.09
Rot. Bonds10

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

(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (PubChem CID 118252360) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
PubChem CID118252360
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name(2S,4S)-2-(aminomethyl)-5-[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)cc2)C[C@@H](CN)C(=O)O)on1
InChIInChI=1S/C24H25ClFN3O4/c1-2-18-12-22(33-29-18)23(30)28-19(10-16(13-27)24(31)32)9-14-3-5-15(6-4-14)20-11-17(25)7-8-21(20)26/h3-8,11-12,16,19H,2,9-10,13,27H2,1H3,(H,28,30)(H,31,32)/t16-,19+/m0/s1
InChIKeyDAVPYHSEGTZBTG-QFBILLFUSA-N
XLogP4.09
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid (CID 118252360) is (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4S)-2-(aminomethyl)-5-[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)cc2)C[C@@H](CN)C(=O)O)on1.
What is the InChIKey of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is DAVPYHSEGTZBTG-QFBILLFUSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-2-18-12-22(33-29-18)23(30)28-19(10-16(13-27)24(31)32)9-14-3-5-15(6-4-14)20-11-17(25)7-8-21(20)26/h3-8,11-12,16,19H,2,9-10,13,27H2,1H3,(H,28,30)(H,31,32)/t16-,19+/m0/s1.
What are the key properties of (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid?
(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 473.93 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118252360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).