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

C18H20Cl2N2O5 — CID 23573004

IUPAC2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1nc(-c2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O
InChIInChI=1S/C18H20Cl2N2O5/c1-9(2)3-13(17(23)24)21-14(18(25)26)7-16-22-15(8-27-16)10-4-11(19)6-12(20)5-10/h4-6,8-9,13-14,21H,3,7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIFGHVPHELQJHHW-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.73
Rot. Bonds9

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

2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 23573004) has the molecular formula C18H20Cl2N2O5 and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID23573004
Molecular FormulaC18H20Cl2N2O5
Molecular Weight415.27 g/mol
Exact Mass414.07
IUPAC Name2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cc1nc(-c2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O
InChIInChI=1S/C18H20Cl2N2O5/c1-9(2)3-13(17(23)24)21-14(18(25)26)7-16-22-15(8-27-16)10-4-11(19)6-12(20)5-10/h4-6,8-9,13-14,21H,3,7H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIFGHVPHELQJHHW-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid (CID 23573004) is 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cc1nc(-c2cc(Cl)cc(Cl)c2)co1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is IFGHVPHELQJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O5/c1-9(2)3-13(17(23)24)21-14(18(25)26)7-16-22-15(8-27-16)10-4-11(19)6-12(20)5-10/h4-6,8-9,13-14,21H,3,7H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-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-[4-(3,5-dichlorophenyl)-1,3-oxazol-2-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23573004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).