3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid

C23H29N3O5 — CID 71617131

IUPAC3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid
SMILESCCC(CC)O[C@@H]1C=C(c2cc(-c3cccc(C(=O)O)c3)on2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C23H29N3O5/c1-4-17(5-2)30-21-11-16(10-18(24)22(21)25-13(3)27)19-12-20(31-26-19)14-7-6-8-15(9-14)23(28)29/h6-9,11-12,17-18,21-22H,4-5,10,24H2,1-3H3,(H,25,27)(H,28,29)/t18-,21+,22+/m0/s1
InChIKeyWSSMQHOUHQGORJ-VLCRHTCISA-N
MW427.50 g/mol
LogP3.23
Rot. Bonds8

About 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid

3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid (PubChem CID 71617131) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid
PubChem CID71617131
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid
SMILESCCC(CC)O[C@@H]1C=C(c2cc(-c3cccc(C(=O)O)c3)on2)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C23H29N3O5/c1-4-17(5-2)30-21-11-16(10-18(24)22(21)25-13(3)27)19-12-20(31-26-19)14-7-6-8-15(9-14)23(28)29/h6-9,11-12,17-18,21-22H,4-5,10,24H2,1-3H3,(H,25,27)(H,28,29)/t18-,21+,22+/m0/s1
InChIKeyWSSMQHOUHQGORJ-VLCRHTCISA-N
XLogP3.23
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid (CID 71617131) is 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid is CCC(CC)O[C@@H]1C=C(c2cc(-c3cccc(C(=O)O)c3)on2)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is WSSMQHOUHQGORJ-VLCRHTCISA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-17(5-2)30-21-11-16(10-18(24)22(21)25-13(3)27)19-12-20(31-26-19)14-7-6-8-15(9-14)23(28)29/h6-9,11-12,17-18,21-22H,4-5,10,24H2,1-3H3,(H,25,27)(H,28,29)/t18-,21+,22+/m0/s1.
What are the key properties of 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid?
3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 427.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 71617131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).