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

C24H22Cl2FN3O4 — CID 118252351

IUPAC(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
SMILESN[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1Cl)NC(=O)c1cc(C2CC2)on1)C(=O)O
InChIInChI=1S/C24H22Cl2FN3O4/c25-15-5-6-19(27)17(9-15)13-3-4-14(18(26)8-13)7-16(10-20(28)24(32)33)29-23(31)21-11-22(34-30-21)12-1-2-12/h3-6,8-9,11-12,16,20H,1-2,7,10,28H2,(H,29,31)(H,32,33)/t16-,20+/m1/s1
InChIKeyZJPRRURMDRRMKB-UZLBHIALSA-N
MW506.36 g/mol
LogP4.81
Rot. Bonds9

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

(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid (PubChem CID 118252351) has the molecular formula C24H22Cl2FN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
PubChem CID118252351
Molecular FormulaC24H22Cl2FN3O4
Molecular Weight506.36 g/mol
Exact Mass505.10
IUPAC Name(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid
SMILESN[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1Cl)NC(=O)c1cc(C2CC2)on1)C(=O)O
InChIInChI=1S/C24H22Cl2FN3O4/c25-15-5-6-19(27)17(9-15)13-3-4-14(18(26)8-13)7-16(10-20(28)24(32)33)29-23(31)21-11-22(34-30-21)12-1-2-12/h3-6,8-9,11-12,16,20H,1-2,7,10,28H2,(H,29,31)(H,32,33)/t16-,20+/m1/s1
InChIKeyZJPRRURMDRRMKB-UZLBHIALSA-N
XLogP4.81
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-{3-[3-(3'-Chlorobiphenyl-4-Yl)isoxazol-5-Yl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide
CID 46861564
N-[(2r)-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}-4-(Hydroxyamino)-4-Oxobutanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 121493953
5-(2-chlorophenyl)-N-cyclohexyl-3-isoxazolecarboxamide
CID 1093865
5-(4-chlorophenyl)-N-cyclohexyl-3-isoxazolecarboxamide
CID 17252724
(4S)-5-amino-4-[[(2R)-4-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991588
(2R,4R)-5-(3'-Chlorobiphenyl-4-yl)-4-{[3-(2-fluorophenyl)isoxazole-5-carbonyl]amino}-2-hydroxypentanoic Acid
CID 86705154
(2S,4S)-2-(aminomethyl)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252360
(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
(2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[3-(2-chlorophenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 118252370
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(ethoxymethyl)-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 118252438
(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
CID 118252496
US9593110, Example 29
CID 118260653

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid (CID 118252351) is (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid is N[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1Cl)NC(=O)c1cc(C2CC2)on1)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid?
The InChIKey is ZJPRRURMDRRMKB-UZLBHIALSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4/c25-15-5-6-19(27)17(9-15)13-3-4-14(18(26)8-13)7-16(10-20(28)24(32)33)29-23(31)21-11-22(34-30-21)12-1-2-12/h3-6,8-9,11-12,16,20H,1-2,7,10,28H2,(H,29,31)(H,32,33)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid?
(2S,4R)-2-amino-5-[2-chloro-4-(5-chloro-2-fluorophenyl)phenyl]-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid has a molecular weight of 506.36 g/mol, XLogP of 4.81, 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-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118252351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).