2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid

C18H20Cl2N2O5 — CID 22144095

IUPAC2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1cc(-c2ccc(Cl)c(Cl)c2)on1)C(=O)O)C(=O)O
InChIInChI=1S/C18H20Cl2N2O5/c1-9(2)5-14(17(23)24)21-15(18(25)26)7-11-8-16(27-22-11)10-3-4-12(19)13(20)6-10/h3-4,6,8-9,14-15,21H,5,7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyNYAKDAOMJVKUHY-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.73
Rot. Bonds9

About 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid

2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22144095) has the molecular formula C18H20Cl2N2O5 and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID22144095
Molecular FormulaC18H20Cl2N2O5
Molecular Weight415.27 g/mol
Exact Mass414.07
IUPAC Name2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1cc(-c2ccc(Cl)c(Cl)c2)on1)C(=O)O)C(=O)O
InChIInChI=1S/C18H20Cl2N2O5/c1-9(2)5-14(17(23)24)21-15(18(25)26)7-11-8-16(27-22-11)10-3-4-12(19)13(20)6-10/h3-4,6,8-9,14-15,21H,5,7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyNYAKDAOMJVKUHY-UHFFFAOYSA-N
XLogP3.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
(2S)-2-[[(1S)-1-carboxy-2-[5-(3,5-dimethylphenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 58633184
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572931
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572932
2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573004
5-(3,4-dichlorophenyl)-3-propan-2-yl-1,2-oxazole
CID 71198283
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-3-(2-phenyl-1,3-thiazol-4-yl)propanoic acid
CID 142141679
(2R)-2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364201
2-[[1-carboxy-2-[4-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]ethyl]amino]-4-methylpentanoic acid
CID 23573003

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid (CID 22144095) is 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1cc(-c2ccc(Cl)c(Cl)c2)on1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is NYAKDAOMJVKUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O5/c1-9(2)5-14(17(23)24)21-15(18(25)26)7-11-8-16(27-22-11)10-3-4-12(19)13(20)6-10/h3-4,6,8-9,14-15,21H,5,7H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 415.27 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[5-(3,4-dichlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22144095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).