(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid

C19H22Cl2N2O5 — CID 70993485

IUPAC(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C19H22Cl2N2O5/c1-3-5-6-10(4-2)18(27)22-13(9-15(24)25)16(26)19-23-14-8-11(20)7-12(21)17(14)28-19/h7-8,10,13H,3-6,9H2,1-2H3,(H,22,27)(H,24,25)/t10?,13-/m0/s1
InChIKeyLBYZBOVUPYHFSH-HQVZTVAUSA-N
MW429.30 g/mol
LogP4.49
Rot. Bonds10

About (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid

(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid (PubChem CID 70993485) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid
PubChem CID70993485
Molecular FormulaC19H22Cl2N2O5
Molecular Weight429.30 g/mol
Exact Mass428.09
IUPAC Name(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid
SMILESCCCCC(CC)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C19H22Cl2N2O5/c1-3-5-6-10(4-2)18(27)22-13(9-15(24)25)16(26)19-23-14-8-11(20)7-12(21)17(14)28-19/h7-8,10,13H,3-6,9H2,1-2H3,(H,22,27)(H,24,25)/t10?,13-/m0/s1
InChIKeyLBYZBOVUPYHFSH-HQVZTVAUSA-N
XLogP4.49
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid (CID 70993485) is (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid is CCCCC(CC)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid?
The InChIKey is LBYZBOVUPYHFSH-HQVZTVAUSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5/c1-3-5-6-10(4-2)18(27)22-13(9-15(24)25)16(26)19-23-14-8-11(20)7-12(21)17(14)28-19/h7-8,10,13H,3-6,9H2,1-2H3,(H,22,27)(H,24,25)/t10?,13-/m0/s1.
What are the key properties of (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid?
(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid has a molecular weight of 429.30 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 70993485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).